CID 23250100

(4r)-4-[(3s,7r,8s,9s,10r,13r,14s,17r)-7-[(2r,3r,4r,5s,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Structural Information

Molecular Formula
C32H51NO12S
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)C
InChI
InChI=1S/C32H51NO12S/c1-16(5-8-25(36)37)20-6-7-21-26-22(10-12-32(20,21)4)31(3)11-9-19(45-46(40,41)42)13-18(31)14-23(26)43-30-27(33-17(2)35)29(39)28(38)24(15-34)44-30/h14,16,19-24,26-30,34,38-39H,5-13,15H2,1-4H3,(H,33,35)(H,36,37)(H,40,41,42)/t16-,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,31+,32-/m1/s1
InChIKey
YXAGJPCGPKMTNG-LGBRWLQSSA-N
Compound name
(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-7-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.3132 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.32048 242.8
[M+Na]+ 696.30242 246.3
[M-H]- 672.30592 240.5
[M+NH4]+ 691.34702 244.3
[M+K]+ 712.27636 242.2
[M+H-H2O]+ 656.31046 230.1
[M+HCOO]- 718.31140 246.0
[M+CH3COO]- 732.32705 270.4
[M+Na-2H]- 694.28787 263.4
[M]+ 673.31265 254.1
[M]- 673.31375 254.1
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.