CID 102529338

2-[methyl-[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C27H47NO7S
SMILES
C[C@H](CCC(=O)N(C)CCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H47NO7S/c1-16(5-8-24(32)28(4)11-12-36(33,34)35)19-6-7-20-25-21(15-23(31)27(19,20)3)26(2)10-9-18(29)13-17(26)14-22(25)30/h16-23,25,29-31H,5-15H2,1-4H3,(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m1/s1
InChIKey
HYUKAHONVNJDBF-OCCHXLOTSA-N
Compound name
2-[methyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.3073 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.31458 219.2
[M+Na]+ 552.29652 217.7
[M-H]- 528.30002 216.2
[M+NH4]+ 547.34112 231.0
[M+K]+ 568.27046 215.5
[M+H-H2O]+ 512.30456 217.2
[M+HCOO]- 574.30550 213.8
[M+CH3COO]- 588.32115 245.2
[M+Na-2H]- 550.28197 216.9
[M]+ 529.30675 217.2
[M]- 529.30785 217.2
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

No patent data available for this compound.