CID 86341923

Gama-bufotoxin

Structural Information

Molecular Formula
C38H58N4O9
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C38H58N4O9/c1-36-17-15-25(51-32(46)10-6-4-3-5-9-30(44)42-28(34(47)48)8-7-19-41-35(39)40)20-24(36)12-13-27-33(36)29(43)21-37(2)26(16-18-38(27,37)49)23-11-14-31(45)50-22-23/h11,14,22,24-29,33,43,49H,3-10,12-13,15-21H2,1-2H3,(H,42,44)(H,47,48)(H4,39,40,41)/t24-,25+,26-,27-,28+,29-,33-,36+,37-,38+/m1/s1
InChIKey
UQWIHDZMOYEOHL-YXAZDFSTSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

714.42035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.42763 258.4
[M+Na]+ 737.40957 259.9
[M-H]- 713.41307 257.2
[M+NH4]+ 732.45417 260.0
[M+K]+ 753.38351 258.4
[M+H-H2O]+ 697.41761 242.3
[M+HCOO]- 759.41855 261.2
[M+CH3COO]- 773.43420 291.0
[M+Na-2H]- 735.39502 285.2
[M]+ 714.41980 278.4
[M]- 714.42090 278.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe