CID 492536

Ac-val-val-pro-azanval-4-nitro-phenyl ester

Structural Information

Molecular Formula
C27H40N6O8
SMILES
CCCN(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C
InChI
InChI=1S/C27H40N6O8/c1-7-14-32(27(38)41-20-12-10-19(11-13-20)33(39)40)30-24(35)21-9-8-15-31(21)26(37)23(17(4)5)29-25(36)22(16(2)3)28-18(6)34/h10-13,16-17,21-23H,7-9,14-15H2,1-6H3,(H,28,34)(H,29,36)(H,30,35)/t21-,22-,23-/m0/s1
InChIKey
OAPYTGRTTIFJOZ-VABKMULXSA-N
Compound name
(4-nitrophenyl) N-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2908 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29808 234.1
[M+Na]+ 599.28002 255.0
[M-H]- 575.28352 252.3
[M+NH4]+ 594.32462 253.6
[M+K]+ 615.25396 246.0
[M+H-H2O]+ 559.28806 233.0
[M+HCOO]- 621.28900 230.0
[M+CH3COO]- 635.30465 260.4
[M+Na-2H]- 597.26547 228.9
[M]+ 576.29025 224.3
[M]- 576.29135 224.3
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.