CID 507441

(4s)-4-(isobutoxycarbonylamino)-5-[[(1s)-3-methyl-1-[[(1r)-2-oxo-2-[2-(p-tolyl)ethylamino]-1-(sulfanylmethyl)ethyl]carbamoyl]butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C28H44N4O7S
SMILES
CC1=CC=C(C=C1)CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC(C)C
InChI
InChI=1S/C28H44N4O7S/c1-17(2)14-22(30-26(36)21(10-11-24(33)34)32-28(38)39-15-18(3)4)27(37)31-23(16-40)25(35)29-13-12-20-8-6-19(5)7-9-20/h6-9,17-18,21-23,40H,10-16H2,1-5H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)(H,33,34)/t21-,22-,23-/m0/s1
InChIKey
PUOIWBCYPRIVCU-VABKMULXSA-N
Compound name
(4S)-5-[[(2S)-4-methyl-1-[[(2R)-1-[2-(4-methylphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.2931 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.30038 239.4
[M+Na]+ 603.28232 253.1
[M-H]- 579.28582 248.1
[M+NH4]+ 598.32692 250.2
[M+K]+ 619.25626 247.8
[M+H-H2O]+ 563.29036 233.5
[M+HCOO]- 625.29130 226.7
[M+CH3COO]- 639.30695 266.4
[M+Na-2H]- 601.26777 230.2
[M]+ 580.29255 231.6
[M]- 580.29365 231.6
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.