CID 43217

Cino-bufotoxin

Structural Information

Molecular Formula
C40H58N4O10
SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CCC3C([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)OC(=O)CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O)C)C)C6=CC(=O)OC=C6
InChI
InChI=1S/C40H58N4O10/c1-23(45)52-34-33(24-16-20-51-32(48)21-24)39(3)18-15-27-28(40(39)35(34)54-40)13-12-25-22-26(14-17-38(25,27)2)53-31(47)11-7-5-4-6-10-30(46)44-29(36(49)50)9-8-19-43-37(41)42/h16,20-21,25-29,33-35H,4-15,17-19,22H2,1-3H3,(H,44,46)(H,49,50)(H4,41,42,43)/t25-,26+,27?,28?,29?,33+,34-,35-,38+,39-,40-/m1/s1
InChIKey
JYDJGHJTGIKKPD-JARWKFDMSA-N
Compound name
2-[[8-[[(2S,4R,5R,6R,7R,11S,14S,16R)-5-acetyloxy-7,11-dimethyl-6-(2-oxopyran-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl]oxy]-8-oxooctanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

754.4153 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.42258 254.8
[M+Na]+ 777.40452 257.6
[M-H]- 753.40802 255.1
[M+NH4]+ 772.44912 257.1
[M+K]+ 793.37846 254.8
[M+H-H2O]+ 737.41256 239.2
[M+HCOO]- 799.41350 258.4
[M+CH3COO]- 813.42915 299.8
[M+Na-2H]- 775.38997 282.9
[M]+ 754.41475 275.8
[M]- 754.41585 275.8
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