CID 502986

Benzoyl-val-ile-asp-(nhch2ch2ph)-asp-leu-oh

Structural Information

Molecular Formula
C40H56N6O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)NCCC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C40H56N6O10/c1-7-25(6)34(46-38(53)33(24(4)5)45-35(50)27-16-12-9-13-17-27)39(54)43-28(21-31(47)41-19-18-26-14-10-8-11-15-26)36(51)42-29(22-32(48)49)37(52)44-30(40(55)56)20-23(2)3/h8-17,23-25,28-30,33-34H,7,18-22H2,1-6H3,(H,41,47)(H,42,51)(H,43,54)(H,44,52)(H,45,50)(H,46,53)(H,48,49)(H,55,56)/t25-,28-,29-,30-,33-,34-/m0/s1
InChIKey
CTFLHLOLPUQRCI-PLKYPPFVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.40576 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.41304 274.3
[M+Na]+ 803.39498 273.4
[M-H]- 779.39848 281.3
[M+NH4]+ 798.43958 277.7
[M+K]+ 819.36892 266.2
[M+H-H2O]+ 763.40302 251.2
[M+HCOO]- 825.40396 278.2
[M+CH3COO]- 839.41961 307.7
[M+Na-2H]- 801.38043 312.5
[M]+ 780.40521 318.9
[M]- 780.40631 318.9
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.