CID 507543

L-cysteinamide, n-(phenylsulfonyl)-l-a-glutamyl-l-leucyl-n1-[2-(4-methoxyphenyl)ethyl]-

Structural Information

Molecular Formula
C29H40N4O8S2
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)NCCC1=CC=C(C=C1)OC)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C29H40N4O8S2/c1-19(2)17-24(29(38)32-25(18-42)27(36)30-16-15-20-9-11-21(41-3)12-10-20)31-28(37)23(13-14-26(34)35)33-43(39,40)22-7-5-4-6-8-22/h4-12,19,23-25,33,42H,13-18H2,1-3H3,(H,30,36)(H,31,37)(H,32,38)(H,34,35)/t23-,24-,25-/m0/s1
InChIKey
BDWUPSQLJJXCHG-SDHOMARFSA-N
Compound name
(4S)-4-(benzenesulfonamido)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.22876 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.23604 243.8
[M+Na]+ 659.21798 236.7
[M-H]- 635.22148 244.1
[M+NH4]+ 654.26258 241.1
[M+K]+ 675.19192 234.9
[M+H-H2O]+ 619.22602 233.3
[M+HCOO]- 681.22696 247.3
[M+CH3COO]- 695.24261 269.9
[M+Na-2H]- 657.20343 240.7
[M]+ 636.22821 247.4
[M]- 636.22931 247.4
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.