CID 491638

(2s)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(isobutoxycarbonylamino)acetyl]amino]-3-cyclopropyl-propanoyl]amino]-3-cyclopropyl-2-oxo-propanoyl]amino]acetyl]amino]-2-phenyl-acetic acid

Structural Information

Molecular Formula
C35H49N5O9
SMILES
CC(C)COC(=O)NC(C1CCCCC1)C(=O)NC(CC2CC2)C(=O)NC(C3CC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C35H49N5O9/c1-20(2)19-49-35(48)40-28(22-9-5-3-6-10-22)32(44)37-25(17-21-13-14-21)31(43)39-27(24-15-16-24)30(42)33(45)36-18-26(41)38-29(34(46)47)23-11-7-4-8-12-23/h4,7-8,11-12,20-22,24-25,27-29H,3,5-6,9-10,13-19H2,1-2H3,(H,36,45)(H,37,44)(H,38,41)(H,39,43)(H,40,48)(H,46,47)/t25?,27?,28?,29-/m0/s1
InChIKey
KCVGOWSSYGIHLK-WNCFRRLYSA-N
Compound name
(2S)-2-[[2-[[3-[[2-[[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-3-cyclopropylpropanoyl]amino]-3-cyclopropyl-2-oxopropanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

683.353 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.36028 233.4
[M+Na]+ 706.34222 237.7
[M-H]- 682.34572 237.0
[M+NH4]+ 701.38682 251.1
[M+K]+ 722.31616 231.1
[M+H-H2O]+ 666.35026 211.6
[M+HCOO]- 728.35120 238.4
[M+CH3COO]- 742.36685 280.8
[M+Na-2H]- 704.32767 265.6
[M]+ 683.35245 262.8
[M]- 683.35355 262.8
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.