CID 20054854

Bufotoxin

Structural Information

Molecular Formula
C40H60N4O10
SMILES
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O
InChI
InChI=1S/C40H60N4O10/c1-24(45)53-31-22-40(51)29-14-13-26-21-27(16-18-38(26,2)28(29)17-19-39(40,3)35(31)25-12-15-33(47)52-23-25)54-34(48)11-7-5-4-6-10-32(46)44-30(36(49)50)9-8-20-43-37(41)42/h12,15,23,26-31,35,51H,4-11,13-14,16-22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t26-,27+,28+,29-,30+,31+,35+,38+,39-,40+/m1/s1
InChIKey
HDTHCLKLBSPBIS-JBXNKDOXSA-N
Compound name
(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-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]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

471
Patents

756.43097 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.43825 266.0
[M+Na]+ 779.42019 267.0
[M-H]- 755.42369 265.8
[M+NH4]+ 774.46479 267.6
[M+K]+ 795.39413 264.3
[M+H-H2O]+ 739.42823 249.5
[M+HCOO]- 801.42917 268.7
[M+CH3COO]- 815.44482 299.9
[M+Na-2H]- 777.40564 293.2
[M]+ 756.43042 287.2
[M]- 756.43152 287.2
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