CID 163118959

His_betamca

Structural Information

Molecular Formula
C30H47N3O6
SMILES
C[C@H](CCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI
InChI=1S/C30H47N3O6/c1-16(4-7-24(35)33-23(28(38)39)12-17-14-31-15-32-17)19-5-6-20-25-21(9-11-29(19,20)2)30(3)10-8-18(34)13-22(30)26(36)27(25)37/h14-16,18-23,25-27,34,36-37H,4-13H2,1-3H3,(H,31,32)(H,33,35)(H,38,39)/t16-,18-,19-,20+,21+,22+,23+,25+,26+,27-,29-,30-/m1/s1
InChIKey
AUVLSPFJDNTZKO-VIAHRMNTSA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-[[(4R)-4-[(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.3465 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.35378 230.4
[M+Na]+ 568.33572 228.1
[M-H]- 544.33922 227.6
[M+NH4]+ 563.38032 238.7
[M+K]+ 584.30966 223.8
[M+H-H2O]+ 528.34376 225.3
[M+HCOO]- 590.34470 226.2
[M+CH3COO]- 604.36035 246.8
[M+Na-2H]- 566.32117 221.2
[M]+ 545.34595 221.5
[M]- 545.34705 221.5
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.