CID 3010819

Wo-00208256

Structural Information

Molecular Formula
C42H55N7O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CN(C(=O)N2C(=O)[C@@H](C3CCCCC3)NC(=O)[C@H](C(C)C)NC(=O)C)CC4=CC=CC=C4
InChI
InChI=1S/C42H55N7O10/c1-5-15-30(36(52)39(55)43-22-32(51)46-35(41(57)58)29-20-13-8-14-21-29)45-37(53)31-24-48(23-27-16-9-6-10-17-27)42(59)49(31)40(56)34(28-18-11-7-12-19-28)47-38(54)33(25(2)3)44-26(4)50/h6,8-10,13-14,16-17,20-21,25,28,30-31,33-35H,5,7,11-12,15,18-19,22-24H2,1-4H3,(H,43,55)(H,44,50)(H,45,53)(H,46,51)(H,47,54)(H,57,58)/t30?,31-,33-,34+,35-/m0/s1
InChIKey
RHLARVOAAIYUCW-NJFIULIHSA-N
Compound name
(2S)-2-[[2-[[3-[[(4S)-3-[(2R)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-cyclohexylacetyl]-1-benzyl-2-oxoimidazolidine-4-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

817.40106 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.40834 276.0
[M+Na]+ 840.39028 275.5
[M-H]- 816.39378 279.1
[M+NH4]+ 835.43488 278.1
[M+K]+ 856.36422 269.6
[M+H-H2O]+ 800.39832 251.1
[M+HCOO]- 862.39926 278.5
[M+CH3COO]- 876.41491 311.8
[M+Na-2H]- 838.37573 303.6
[M]+ 817.40051 312.9
[M]- 817.40161 312.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.