CID 9938738

6-carbamoyl-4-(2-{2-[([1,3]dithiolane-2-carbonyl)-amino]-3,3-dimethyl-butyrylamino}-3-p-tolyl-propionylamino)-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C29H42N4O6S2
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)C2SCCS2
InChI
InChI=1S/C29H42N4O6S2/c1-6-39-23(35)14-12-20(11-13-22(30)34)31-25(36)21(17-19-9-7-18(2)8-10-19)32-26(37)24(29(3,4)5)33-27(38)28-40-15-16-41-28/h7-10,12,14,20-21,24,28H,6,11,13,15-17H2,1-5H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b14-12+/t20-,21-,24+/m0/s1
InChIKey
GXJLVKSBKIYXGZ-VJHXMIFPSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3,3-dimethylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

606.2546 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.26188 244.9
[M+Na]+ 629.24382 237.8
[M-H]- 605.24732 246.2
[M+NH4]+ 624.28842 246.4
[M+K]+ 645.21776 235.5
[M+H-H2O]+ 589.25186 236.3
[M+HCOO]- 651.25280 247.1
[M+CH3COO]- 665.26845 265.6
[M+Na-2H]- 627.22927 236.7
[M]+ 606.25405 245.3
[M]- 606.25515 245.3
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

patents stripe