CID 9807764

6-carbamoyl-4-(2-{2-[(2,5-dihydro-1h-pyrrole-2-carbonyl)-amino]-4-methyl-pentanoylamino}-3-phenyl-propionylamino)-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C29H41N5O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2C=CCN2
InChI
InChI=1S/C29H41N5O6/c1-4-40-26(36)15-13-21(12-14-25(30)35)32-28(38)24(18-20-9-6-5-7-10-20)34-29(39)23(17-19(2)3)33-27(37)22-11-8-16-31-22/h5-11,13,15,19,21-24,31H,4,12,14,16-18H2,1-3H3,(H2,30,35)(H,32,38)(H,33,37)(H,34,39)/b15-13+/t21-,22-,23-,24-/m0/s1
InChIKey
VWBOCHLZTGNHQX-YIGCSPRCSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-dihydro-1H-pyrrole-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

555.30566 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.31294 236.6
[M+Na]+ 578.29488 229.8
[M-H]- 554.29838 237.5
[M+NH4]+ 573.33948 237.4
[M+K]+ 594.26882 229.5
[M+H-H2O]+ 538.30292 226.1
[M+HCOO]- 600.30386 249.5
[M+CH3COO]- 614.31951 259.9
[M+Na-2H]- 576.28033 225.9
[M]+ 555.30511 233.4
[M]- 555.30621 233.4
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.