CID 169186

Marino-bufotoxin

Structural Information

Molecular Formula
C38H56N4O9
SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)OC(=O)CCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C38H56N4O9/c1-35-16-13-24(50-32(45)10-6-4-3-5-9-30(43)42-28(33(46)47)8-7-19-41-34(39)40)21-37(35,48)18-15-26-25(35)14-17-36(2)27(20-29-38(26,36)51-29)23-11-12-31(44)49-22-23/h11-12,22,24-29,48H,3-10,13-21H2,1-2H3,(H,42,43)(H,46,47)(H4,39,40,41)/t24-,25-,26+,27+,28+,29+,35+,36+,37-,38+/m0/s1
InChIKey
SRSJNASBFYXJMJ-GFJAXGORSA-N
Compound name
(2R)-5-(diaminomethylideneamino)-2-[[8-[[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

712.4047 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.41198 246.6
[M+Na]+ 735.39392 250.0
[M-H]- 711.39742 246.2
[M+NH4]+ 730.43852 248.9
[M+K]+ 751.36786 247.2
[M+H-H2O]+ 695.40196 231.1
[M+HCOO]- 757.40290 250.4
[M+CH3COO]- 771.41855 288.9
[M+Na-2H]- 733.37937 273.9
[M]+ 712.40415 266.0
[M]- 712.40525 266.0
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