CID 492343

Chembl1790282

Structural Information

Molecular Formula
C31H50N6O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)(C)S)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C31H50N6O12S/c1-8-15(4)23(35-26(44)18(13-21(41)42)33-25(43)17(12-20(39)40)32-16(5)38)28(46)34-22(14(2)3)29(47)37-11-9-10-19(37)27(45)36-24(30(48)49)31(6,7)50/h14-15,17-19,22-24,50H,8-13H2,1-7H3,(H,32,38)(H,33,43)(H,34,46)(H,35,44)(H,36,45)(H,39,40)(H,41,42)(H,48,49)/t15-,17-,18-,19-,22-,23-,24+/m0/s1
InChIKey
NAXKUGXRWOTIQT-TXSHOXLDSA-N
Compound name
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

730.32074 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.32802 244.1
[M+Na]+ 753.30996 242.4
[M-H]- 729.31346 249.8
[M+NH4]+ 748.35456 246.9
[M+K]+ 769.28390 237.9
[M+H-H2O]+ 713.31800 224.1
[M+HCOO]- 775.31894 248.0
[M+CH3COO]- 789.33459 291.3
[M+Na-2H]- 751.29541 276.6
[M]+ 730.32019 281.0
[M]- 730.32129 281.0
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.