CID 481435

Chembl307012

Structural Information

Molecular Formula
C30H46N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NC2(CC2)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C30H46N6O12/c1-6-15(4)23(34-25(43)18(13-21(40)41)32-24(42)17(12-20(38)39)31-16(5)37)27(45)33-22(14(2)3)28(46)36-11-7-8-19(36)26(44)35-30(9-10-30)29(47)48/h14-15,17-19,22-23H,6-13H2,1-5H3,(H,31,37)(H,32,42)(H,33,45)(H,34,43)(H,35,44)(H,38,39)(H,40,41)(H,47,48)/t15-,17-,18-,19-,22-,23-/m0/s1
InChIKey
ZBFYZTUGGPDVKZ-CJGGUISQSA-N
Compound name
1-[[(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]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

682.3174 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.32468 227.6
[M+Na]+ 705.30662 226.8
[M-H]- 681.31012 232.1
[M+NH4]+ 700.35122 229.9
[M+K]+ 721.28056 222.4
[M+H-H2O]+ 665.31466 205.3
[M+HCOO]- 727.31560 231.4
[M+CH3COO]- 741.33125 282.8
[M+Na-2H]- 703.29207 259.2
[M]+ 682.31685 256.8
[M]- 682.31795 256.8
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.