Spectrum TY000068 for Cinobufotalin

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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
Natural Product; Steroid
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
C26H34O7
458.230453428
O=C1OC=C(C=C1)C2C(OC(=O)C)C3OC34C5CCC6(O)CC(O)CCC6(C)C5CCC24C

Mass Spectral Metadata

NameValue
TY000068
2016.01.19 (Created 2008.10.27, modified 2011.05.06)
Ken TANAKA
CC BY-SA
458.23045
Shimadzu LC18A-IT-TOFMS
LC-ESI-ITTOF
MS1
200 C
+4.50 kV
0.1 sec/scan
100-2000
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
1098.901
5 mM ammonium acetate
CH3CN
[M+H]+
positive
0.6855856459377383
0.6240469481448276