CID 107671

Chaps

Structural Information

Molecular Formula
C32H59N2O7S
SMILES
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=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/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p+1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey
UMCMPZBLKLEWAF-BCTGSCMUSA-O
Compound name
dimethyl-(3-sulfopropyl)-[3-[[(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]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

777
References

58042
Patents

615.4043 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.41158 235.0
[M+Na]+ 638.39352 230.2
[M-H]- 614.39702 230.9
[M+NH4]+ 633.43812 242.8
[M+K]+ 654.36746 222.1
[M+H-H2O]+ 598.40156 235.3
[M+HCOO]- 660.40250 228.0
[M+CH3COO]- 674.41815 255.7
[M+Na-2H]- 636.37897 238.4
[M]+ 615.40375 231.8
[M]- 615.40485 231.8
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