CID 461964

2-methyl-7(s)-4,7-bis[[2-n-(methoxycarbonyl)-l-valinyl]amino]-6(s)-hydroxy-8-phenyl-4-azaoctane

Structural Information

Molecular Formula
C28H47N5O7
SMILES
CC(C)CN(C[C@@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)OC
InChI
InChI=1S/C28H47N5O7/c1-17(2)15-33(32-26(36)24(19(5)6)31-28(38)40-8)16-22(34)21(14-20-12-10-9-11-13-20)29-25(35)23(18(3)4)30-27(37)39-7/h9-13,17-19,21-24,34H,14-16H2,1-8H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t21-,22-,23-,24-/m0/s1
InChIKey
WCZMIHAGTDDXBQ-ZJZGAYNASA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

565.34753 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.35481 230.5
[M+Na]+ 588.33675 248.8
[M-H]- 564.34025 246.8
[M+NH4]+ 583.38135 246.1
[M+K]+ 604.31069 242.4
[M+H-H2O]+ 548.34479 234.8
[M+HCOO]- 610.34573 213.9
[M+CH3COO]- 624.36138 271.1
[M+Na-2H]- 586.32220 225.1
[M]+ 565.34698 221.2
[M]- 565.34808 221.2
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.