CID 15957698

(2r)-2-[[2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2r)-2-amino-3-sulfanyl-propanoyl]amino]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanyl-propanoic acid

Structural Information

Molecular Formula
C33H41N7O7S2
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C33H41N7O7S2/c34-22(17-48)29(42)39-25(13-19-7-2-1-3-8-19)32(45)40-12-6-11-27(40)31(44)38-24(14-20-15-35-23-10-5-4-9-21(20)23)30(43)36-16-28(41)37-26(18-49)33(46)47/h1-5,7-10,15,22,24-27,35,48-49H,6,11-14,16-18,34H2,(H,36,43)(H,37,41)(H,38,44)(H,39,42)(H,46,47)/t22-,24-,25-,26-,27-/m0/s1
InChIKey
JTJDXJDMILHVQA-KGRAHGMMSA-N
Compound name
(2R)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.2509 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.25818 254.3
[M+Na]+ 734.24012 261.0
[M-H]- 710.24362 257.8
[M+NH4]+ 729.28472 259.6
[M+K]+ 750.21406 258.7
[M+H-H2O]+ 694.24816 234.5
[M+HCOO]- 756.24910 260.3
[M+CH3COO]- 770.26475 282.3
[M+Na-2H]- 732.22557 275.8
[M]+ 711.25035 301.2
[M]- 711.25145 301.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.