CID 163177324

Ser_alphamca

Structural Information

Molecular Formula
C27H45NO7
SMILES
C[C@H](CCC(=O)N[C@@H](CO)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H45NO7/c1-14(4-7-21(31)28-20(13-29)25(34)35)16-5-6-17-22-18(9-11-26(16,17)2)27(3)10-8-15(30)12-19(27)23(32)24(22)33/h14-20,22-24,29-30,32-33H,4-13H2,1-3H3,(H,28,31)(H,34,35)/t14-,15-,16-,17+,18+,19+,20+,22+,23+,24+,26-,27-/m1/s1
InChIKey
XTVBGIKVKTYPQN-ZMEXJDIVSA-N
Compound name
(2S)-3-hydroxy-2-[[(4R)-4-[(3R,5R,6S,7S,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

495.3196 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.32688 218.1
[M+Na]+ 518.30882 216.3
[M-H]- 494.31232 213.7
[M+NH4]+ 513.35342 229.6
[M+K]+ 534.28276 213.2
[M+H-H2O]+ 478.31686 215.2
[M+HCOO]- 540.31780 215.0
[M+CH3COO]- 554.33345 239.4
[M+Na-2H]- 516.29427 210.9
[M]+ 495.31905 210.0
[M]- 495.32015 210.0
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.