CID 5481343

(s)-2-[(s)-2-({1-[(s)-1-((s)-2-{(s)-2-[(s)-2-((s)-2-amino-3-hydroxypropanoylamino)propanoylamino]propanoylamino}-3-phenylpropyl)pyrrolidin-2-yl]methanoyl}-amino)-3-methyl-butanoylamino]-3-methyl-butyric acid methyl ester

Structural Information

Molecular Formula
C34H55N7O8
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)CN2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C34H55N7O8/c1-19(2)27(33(47)40-28(20(3)4)34(48)49-7)39-32(46)26-14-11-15-41(26)17-24(16-23-12-9-8-10-13-23)38-30(44)22(6)36-29(43)21(5)37-31(45)25(35)18-42/h8-10,12-13,19-22,24-28,42H,11,14-18,35H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)(H,39,46)(H,40,47)/t21-,22-,24-,25-,26-,27-,28-/m0/s1
InChIKey
HAGKJSFKPAQJME-OVELHQAISA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.4112 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.41848 260.6
[M+Na]+ 712.40042 260.0
[M-H]- 688.40392 264.6
[M+NH4]+ 707.44502 263.4
[M+K]+ 728.37436 257.0
[M+H-H2O]+ 672.40846 238.5
[M+HCOO]- 734.40940 264.1
[M+CH3COO]- 748.42505 293.8
[M+Na-2H]- 710.38587 292.6
[M]+ 689.41065 300.2
[M]- 689.41175 300.2
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.