CID 6482061

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

Structural Information

Molecular Formula
C38H63NO21S4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)NC(=O)C)OS(=O)(=O)O)C(=O)O)C)C
InChI
InChI=1S/C38H63NO21S4/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-18-25(14-16-36(24,5)29(26)15-17-37(27,28)6)56-38(35(41)42)19-30(58-62(46,47)48)32(39-23(4)40)34(57-38)33(60-64(52,53)54)31(59-63(49,50)51)20-55-61(43,44)45/h10,21-22,25-34H,7-9,11-20H2,1-6H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t22-,25+,26+,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38-/m1/s1
InChIKey
SJZWEBVNNXRVJC-CANRKIPKSA-N
Compound name
(2R,4S,5S,6R)-5-acetamido-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-sulfooxy-6-[(1S,2R)-1,2,3-trisulfooxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.2775 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.28478 229.3
[M+Na]+ 1020.2667 236.0
[M-H]- 996.27022 234.0
[M+NH4]+ 1015.3113 233.8
[M+K]+ 1036.2407 225.9
[M+H-H2O]+ 980.27476 220.5
[M+HCOO]- 1042.2757 235.7
[M+CH3COO]- 1056.2914 239.4
[M+Na-2H]- 1018.2522 254.9
[M]+ 997.27695 251.3
[M]- 997.27805 251.3
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.