CID 476391

[s-(r*r*)]-7-amino-3-{2-[2-(5-amino-1-methoxycarbonylmethyl-pentylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-heptanoic acid methyl ester

Structural Information

Molecular Formula
C30H42N4O6S2
SMILES
COC(=O)C[C@H](CCCCN)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCCCN)CC(=O)OC
InChI
InChI=1S/C30H42N4O6S2/c1-39-27(35)19-21(11-7-9-17-31)33-29(37)23-13-3-5-15-25(23)41-42-26-16-6-4-14-24(26)30(38)34-22(12-8-10-18-32)20-28(36)40-2/h3-6,13-16,21-22H,7-12,17-20,31-32H2,1-2H3,(H,33,37)(H,34,38)/t21-,22-/m0/s1
InChIKey
IVKOWFVLXPVDAP-VXKWHMMOSA-N
Compound name
methyl (3S)-7-amino-3-[[2-[[2-[[(3S)-7-amino-1-methoxy-1-oxoheptan-3-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2546 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26188 245.5
[M+Na]+ 641.24382 240.2
[M-H]- 617.24732 246.4
[M+NH4]+ 636.28842 244.7
[M+K]+ 657.21776 235.5
[M+H-H2O]+ 601.25186 234.0
[M+HCOO]- 663.25280 251.6
[M+CH3COO]- 677.26845 269.3
[M+Na-2H]- 639.22927 238.7
[M]+ 618.25405 249.9
[M]- 618.25515 249.9
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.