CID 71604569

Chembl2322993

Structural Information

Molecular Formula
C27H45NO4
SMILES
C[C@H](CCC(=O)N[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
InChI
InChI=1S/C27H45NO4/c1-16(5-10-24(30)28-17(2)25(31)32)21-8-9-22-20-7-6-18-15-19(29)11-13-26(18,3)23(20)12-14-27(21,22)4/h16-23,29H,5-15H2,1-4H3,(H,28,30)(H,31,32)/t16-,17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1
InChIKey
QHTTURBEVRCUOI-CKIQDADUSA-N
Compound name
(2R)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-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

1
References

0
Patents

447.33487 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.34215 213.0
[M+Na]+ 470.32409 211.3
[M-H]- 446.32759 212.1
[M+NH4]+ 465.36869 228.2
[M+K]+ 486.29803 207.0
[M+H-H2O]+ 430.33213 207.9
[M+HCOO]- 492.33307 213.9
[M+CH3COO]- 506.34872 235.1
[M+Na-2H]- 468.30954 205.9
[M]+ 447.33432 204.1
[M]- 447.33542 204.1
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.