Spectrum CCMSLIB00005435920 for [Ala9-Ala10]-moroidin

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
C53H76N16O12
1128.582861872
O=C(O)C(NC(=O)C(NC(=O)C1NC(=O)CNC(=O)C(NC(=O)C2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3NC(=O)CC3)C(C=4C=CC5=C(C4)NC(=C5C2)N6C=NC(=C6)C1)C(C)C)CC(C)C)C(C)C)CCCNC(=N)N)C)C
InChI=1S/C53H76N16O12/c1-23(2)16-35-49(77)67-41(25(5)6)50(78)66-37-19-31-30-12-11-28(40(24(3)4)42(51(79)65-35)68-46(74)33-13-14-38(70)61-33)17-34(30)63-43(31)69-21-29(58-22-69)18-36(47(75)59-26(7)44(72)60-27(8)52(80)81)62-39(71)20-57-45(73)32(64-48(37)76)10-9-15-56-53(54)55/h11-12,17,21-27,32-33,35-37,40-42,63H,9-10,13-16,18-20H2,1-8H3,(H,57,73)(H,59,75)(H,60,72)(H,61,70)(H,62,71)(H,64,76)(H,65,79)(H,66,78)(H,67,77)(H,68,74)(H,80,81)(H4,54,55,56)
NNPROSRBNGTTNT-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Crude
Orbitrap
1128.58
2
f.Rolandoo1/20190519 Moroidin paper GNPS/[Ala9-Ala10]-moroidin.mzXML;
GNPS-LIBRARY
Roland Kersten, Rolandoo1, Jing-Ke Weng
positive
2.37569641101057
0.624089058957762
565.3
[M+2H]+