CID 15954231

6-carbamoyl-4-(2-{3,3-dimethyl-2-[(5-methyl-isoxazole-3-carbonyl)-amino]-butyrylamino}-3-p-tolyl-propionylamino)-hex-2-enoic acid ethyl ester

Structural Information

Molecular Formula
C30H41N5O7
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=NOC(=C2)C
InChI
InChI=1S/C30H41N5O7/c1-7-41-25(37)15-13-21(12-14-24(31)36)32-27(38)22(17-20-10-8-18(2)9-11-20)33-29(40)26(30(4,5)6)34-28(39)23-16-19(3)42-35-23/h8-11,13,15-16,21-22,26H,7,12,14,17H2,1-6H3,(H2,31,36)(H,32,38)(H,33,40)(H,34,39)/b15-13+/t21-,22-,26+/m0/s1
InChIKey
ICTZSCHGELTJLP-YFNWYZTMSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]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

583.3006 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.30788 245.7
[M+Na]+ 606.28982 242.1
[M-H]- 582.29332 250.0
[M+NH4]+ 601.33442 231.3
[M+K]+ 622.26376 243.7
[M+H-H2O]+ 566.29786 235.8
[M+HCOO]- 628.29880 220.9
[M+CH3COO]- 642.31445 268.6
[M+Na-2H]- 604.27527 237.8
[M]+ 583.30005 248.8
[M]- 583.30115 248.8
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