CID 10101619

Chembl1207843

Structural Information

Molecular Formula
C29H52O12S3
SMILES
C[C@H](CCC(C)C(C)(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C29H52O12S3/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t17-,18?,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-/m1/s1
InChIKey
UYXOPBYFUWYADH-ZPUGDPMBSA-N
Compound name
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-17-[(2R)-5,6,6-trimethylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.2621 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.26938 237.1
[M+Na]+ 711.25132 231.1
[M-H]- 687.25482 229.4
[M+NH4]+ 706.29592 241.0
[M+K]+ 727.22526 232.3
[M+H-H2O]+ 671.25936 238.9
[M+HCOO]- 733.26030 219.5
[M+CH3COO]- 747.27595 261.2
[M+Na-2H]- 709.23677 251.4
[M]+ 688.26155 242.6
[M]- 688.26265 242.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.