CID 101383557

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]acetic acid

Structural Information

Molecular Formula
C34H54N2O13S
SMILES
C[C@H](CCC(=O)NCC(=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/C34H54N2O13S/c1-17(5-8-26(39)35-15-27(40)41)21-6-7-22-28-23(10-12-34(21,22)4)33(3)11-9-20(49-50(44,45)46)13-19(33)14-24(28)47-32-29(36-18(2)38)31(43)30(42)25(16-37)48-32/h14,17,20-25,28-32,37,42-43H,5-13,15-16H2,1-4H3,(H,35,39)(H,36,38)(H,40,41)(H,44,45,46)/t17-,20+,21-,22+,23+,24+,25-,28+,29-,30-,31-,32-,33+,34-/m1/s1
InChIKey
HALUOLCKUPYNDO-HTPXXUAFSA-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]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.33466 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.34194 251.7
[M+Na]+ 753.32388 254.2
[M-H]- 729.32738 250.1
[M+NH4]+ 748.36848 253.3
[M+K]+ 769.29782 251.1
[M+H-H2O]+ 713.33192 238.5
[M+HCOO]- 775.33286 254.7
[M+CH3COO]- 789.34851 258.3
[M+Na-2H]- 751.30933 274.9
[M]+ 730.33411 265.6
[M]- 730.33521 265.6
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.