CID 6478229

Chembl277716

Structural Information

Molecular Formula
C33H42N4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H42N4O7/c1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24/h5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t25-,26+,27-,29-/m0/s1
InChIKey
MQOSRSSZYUXZNH-XFFCECHOSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

606.30536 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.31264 245.0
[M+Na]+ 629.29458 238.0
[M-H]- 605.29808 249.1
[M+NH4]+ 624.33918 243.8
[M+K]+ 645.26852 237.1
[M+H-H2O]+ 589.30262 234.0
[M+HCOO]- 651.30356 257.0
[M+CH3COO]- 665.31921 264.9
[M+Na-2H]- 627.28003 235.3
[M]+ 606.30481 243.3
[M]- 606.30591 243.3
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

patents stripe