CID 476390

[s-(r*r*)]-6-amino-2-{2-[2-(-5-amino-1-methoxycarbonyl-pentylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-hexanoic acid methyl ester

Structural Information

Molecular Formula
C28H38N4O6S2
SMILES
COC(=O)[C@H](CCCCN)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CCCCN)C(=O)OC
InChI
InChI=1S/C28H38N4O6S2/c1-37-27(35)21(13-7-9-17-29)31-25(33)19-11-3-5-15-23(19)39-40-24-16-6-4-12-20(24)26(34)32-22(28(36)38-2)14-8-10-18-30/h3-6,11-12,15-16,21-22H,7-10,13-14,17-18,29-30H2,1-2H3,(H,31,33)(H,32,34)/t21-,22-/m0/s1
InChIKey
DDOGZMUGMXBNGX-VXKWHMMOSA-N
Compound name
methyl (2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.22327 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.23055 238.2
[M+Na]+ 613.21249 233.7
[M-H]- 589.21599 239.5
[M+NH4]+ 608.25709 238.4
[M+K]+ 629.18643 229.3
[M+H-H2O]+ 573.22053 226.9
[M+HCOO]- 635.22147 244.9
[M+CH3COO]- 649.23712 263.9
[M+Na-2H]- 611.19794 232.0
[M]+ 590.22272 241.9
[M]- 590.22382 241.9
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.