CID 9894211

Pyrrole-2-carbamoyl-l-tbutylgly-l-pmephe-l-gln-e-vinyl-ethyl ester

Structural Information

Molecular Formula
C30H41N5O6
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C)NC(=O)[C@H](C(C)(C)C)NC(=O)C2=CC=CN2
InChI
InChI=1S/C30H41N5O6/c1-6-41-25(37)16-14-21(13-15-24(31)36)33-28(39)23(18-20-11-9-19(2)10-12-20)34-29(40)26(30(3,4)5)35-27(38)22-8-7-17-32-22/h7-12,14,16-17,21,23,26,32H,6,13,15,18H2,1-5H3,(H2,31,36)(H,33,39)(H,34,40)(H,35,38)/b16-14+/t21-,23-,26+/m0/s1
InChIKey
WJWCOGFSVKPXQA-KMGMRGCFSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

567.30566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.31294 239.0
[M+Na]+ 590.29488 234.2
[M-H]- 566.29838 240.9
[M+NH4]+ 585.33948 240.0
[M+K]+ 606.26882 233.7
[M+H-H2O]+ 550.30292 229.3
[M+HCOO]- 612.30386 252.4
[M+CH3COO]- 626.31951 262.4
[M+Na-2H]- 588.28033 230.7
[M]+ 567.30511 237.9
[M]- 567.30621 237.9
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.