CID 171120633

N-(3beta,7beta,dihydroxycholest-5-en-24-oyl) glycine

Structural Information

Molecular Formula
C26H41NO5
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)O)C)O)C
InChI
InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h13,15,17-21,24,28-29H,4-12,14H2,1-3H3,(H,27,30)(H,31,32)/t15-,17+,18-,19+,20+,21+,24+,25+,26-/m1/s1
InChIKey
BMRAURDLHOPSBE-FRMRTHFDSA-N
Compound name
2-[[(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-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

447.29846 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.30574 209.8
[M+Na]+ 470.28768 210.1
[M-H]- 446.29118 208.6
[M+NH4]+ 465.33228 224.8
[M+K]+ 486.26162 205.5
[M+H-H2O]+ 430.29572 205.1
[M+HCOO]- 492.29666 212.3
[M+CH3COO]- 506.31231 232.5
[M+Na-2H]- 468.27313 204.9
[M]+ 447.29791 203.0
[M]- 447.29901 203.0
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.