CID 101383561

2-[[(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]pentanoyl]amino]ethanesulfonic acid

Structural Information

Molecular Formula
C34H56N2O14S2
SMILES
C[C@H](CCC(=O)NCCS(=O)(=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/C34H56N2O14S2/c1-18(5-8-27(39)35-13-14-51(42,43)44)22-6-7-23-28-24(10-12-34(22,23)4)33(3)11-9-21(50-52(45,46)47)15-20(33)16-25(28)48-32-29(36-19(2)38)31(41)30(40)26(17-37)49-32/h16,18,21-26,28-32,37,40-41H,5-15,17H2,1-4H3,(H,35,39)(H,36,38)(H,42,43,44)(H,45,46,47)/t18-,21+,22-,23+,24+,25+,26-,28+,29-,30-,31-,32-,33+,34-/m1/s1
InChIKey
KLRIUOUKRCSWSF-WRUOKHQASA-N
Compound name
2-[[(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]pentanoyl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.3173 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.32458 249.6
[M+Na]+ 803.30652 254.2
[M-H]- 779.31002 248.6
[M+NH4]+ 798.35112 252.0
[M+K]+ 819.28046 249.5
[M+H-H2O]+ 763.31456 237.8
[M+HCOO]- 825.31550 253.5
[M+CH3COO]- 839.33115 257.0
[M+Na-2H]- 801.29197 272.2
[M]+ 780.31675 265.4
[M]- 780.31785 265.4
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.