CID 501784

Phch2-o-co-asn-(2s, 3s)-ahpba-pro-aib-nh2

Structural Information

Molecular Formula
C31H40N6O8
SMILES
CC(C)(C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C31H40N6O8/c1-31(2,29(33)43)36-27(41)23-14-9-15-37(23)28(42)25(39)21(16-19-10-5-3-6-11-19)34-26(40)22(17-24(32)38)35-30(44)45-18-20-12-7-4-8-13-20/h3-8,10-13,21-23,25,39H,9,14-18H2,1-2H3,(H2,32,38)(H2,33,43)(H,34,40)(H,35,44)(H,36,41)/t21-,22-,23-,25-/m0/s1
InChIKey
VKBCNYIROKBOHL-LCXINAFSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2908 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.29808 238.9
[M+Na]+ 647.28002 241.3
[M-H]- 623.28352 240.6
[M+NH4]+ 642.32462 241.8
[M+K]+ 663.25396 238.0
[M+H-H2O]+ 607.28806 216.5
[M+HCOO]- 669.28900 243.1
[M+CH3COO]- 683.30465 274.0
[M+Na-2H]- 645.26547 265.2
[M]+ 624.29025 272.3
[M]- 624.29135 272.3
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.