CID 11642725

Chembl194398

Structural Information

Molecular Formula
C31H40N4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C
InChI
InChI=1S/C31H40N4O7/c1-5-41-27(37)12-11-24(17-22-13-14-32-29(22)38)33-30(39)23(16-21-9-7-6-8-10-21)18-26(36)28(19(2)3)34-31(40)25-15-20(4)42-35-25/h6-12,15,19,22-24,28H,5,13-14,16-18H2,1-4H3,(H,32,38)(H,33,39)(H,34,40)/b12-11+/t22-,23+,24+,28-/m0/s1
InChIKey
DHTSLDPANDNYNQ-SJNZOZTPSA-N
Compound name
ethyl (E,4S)-4-[[(2R,5S)-2-benzyl-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

580.2897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29698 241.5
[M+Na]+ 603.27892 237.0
[M-H]- 579.28242 246.6
[M+NH4]+ 598.32352 241.4
[M+K]+ 619.25286 236.8
[M+H-H2O]+ 563.28696 231.9
[M+HCOO]- 625.28790 251.9
[M+CH3COO]- 639.30355 259.1
[M+Na-2H]- 601.26437 229.6
[M]+ 580.28915 242.4
[M]- 580.29025 242.4
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.