CID 9916059

6-carbamoyl-4-(2-{3,3-dimethyl-2-[(thiophene-2-carbonyl)-amino]-butyrylamino}-3-phenyl-propionylamino)-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C29H38N4O6S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(=O)C2=CC=CS2
InChI
InChI=1S/C29H38N4O6S/c1-5-39-24(35)16-14-20(13-15-23(30)34)31-26(36)21(18-19-10-7-6-8-11-19)32-28(38)25(29(2,3)4)33-27(37)22-12-9-17-40-22/h6-12,14,16-17,20-21,25H,5,13,15,18H2,1-4H3,(H2,30,34)(H,31,36)(H,32,38)(H,33,37)/b16-14+/t20-,21-,25+/m0/s1
InChIKey
NDBZGAYLCXAZGE-GULRNMJMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

570.2512 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.25848 241.3
[M+Na]+ 593.24042 236.0
[M-H]- 569.24392 244.6
[M+NH4]+ 588.28502 244.1
[M+K]+ 609.21436 234.9
[M+H-H2O]+ 553.24846 231.8
[M+HCOO]- 615.24940 252.1
[M+CH3COO]- 629.26505 260.5
[M+Na-2H]- 591.22587 233.5
[M]+ 570.25065 242.9
[M]- 570.25175 242.9
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.