CID 46937014

Ns00071137

Structural Information

Molecular Formula
C29H42N4O7
SMILES
CCOC(=O)/C=C/[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21-,23-,24-/m0/s1
InChIKey
NUDVEHBHDBJSMD-AKNJTNLOSA-N
Compound name
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenylacetyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.30536 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.31264 234.0
[M+Na]+ 581.29458 228.7
[M-H]- 557.29808 235.6
[M+NH4]+ 576.33918 232.4
[M+K]+ 597.26852 229.2
[M+H-H2O]+ 541.30262 225.3
[M+HCOO]- 603.30356 221.3
[M+CH3COO]- 617.31921 256.9
[M+Na-2H]- 579.28003 225.2
[M]+ 558.30481 233.0
[M]- 558.30591 233.1
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.