CID 3011743

(2s)-2-[4-[(3r,12s)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C33H49NO6
SMILES
CC(CCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)C2CCC3C2([C@H](CC4C3CCC5C4(CC[C@H](C5)O)C)O)C
InChI
InChI=1S/C33H49NO6/c1-19(4-13-30(38)34-28(31(39)40)16-20-5-8-22(35)9-6-20)25-11-12-26-24-10-7-21-17-23(36)14-15-32(21,2)27(24)18-29(37)33(25,26)3/h5-6,8-9,19,21,23-29,35-37H,4,7,10-18H2,1-3H3,(H,34,38)(H,39,40)/t19?,21?,23-,24?,25?,26?,27?,28+,29+,32?,33?/m1/s1
InChIKey
NABZNAJLBCRTJM-QLPLWQBASA-N
Compound name
(2S)-2-[4-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

555.356 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.36328 234.6
[M+Na]+ 578.34522 231.7
[M-H]- 554.34872 234.2
[M+NH4]+ 573.38982 243.7
[M+K]+ 594.31916 227.4
[M+H-H2O]+ 538.35326 228.6
[M+HCOO]- 600.35420 232.1
[M+CH3COO]- 614.36985 252.2
[M+Na-2H]- 576.33067 226.2
[M]+ 555.35545 225.9
[M]- 555.35655 225.9
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.