CID 86341924

Arenobufotoxin

Structural Information

Molecular Formula
C38H56N4O10
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[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/C38H56N4O10/c1-36-17-15-24(52-30(45)10-6-4-3-5-9-28(43)42-27(34(48)49)8-7-19-41-35(39)40)20-23(36)12-13-26-31(36)32(46)33(47)37(2)25(16-18-38(26,37)50)22-11-14-29(44)51-21-22/h11,14,21,23-27,31-32,46,50H,3-10,12-13,15-20H2,1-2H3,(H,42,43)(H,48,49)(H4,39,40,41)/t23-,24+,25-,26-,27+,31-,32+,36+,37+,38+/m1/s1
InChIKey
DVTUBVYKYQYNDH-NZJARFEFSA-N
Compound name
(2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

728.39966 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.40694 259.2
[M+Na]+ 751.38888 260.5
[M-H]- 727.39238 258.3
[M+NH4]+ 746.43348 260.8
[M+K]+ 767.36282 258.6
[M+H-H2O]+ 711.39692 243.5
[M+HCOO]- 773.39786 262.0
[M+CH3COO]- 787.41351 294.6
[M+Na-2H]- 749.37433 286.2
[M]+ 728.39911 278.5
[M]- 728.40021 278.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe