CID 503003

Phch2ch2co-n-me-val-ile-asp(pyrrolidino)-asp-nh(3-cyclohexylpropyl)

Structural Information

Molecular Formula
C42H66N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCCC2CCCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C42H66N6O8/c1-6-29(4)37(46-42(56)38(28(2)3)47(5)34(49)22-21-31-18-11-8-12-19-31)41(55)45-32(26-35(50)48-24-13-14-25-48)40(54)44-33(27-36(51)52)39(53)43-23-15-20-30-16-9-7-10-17-30/h8,11-12,18-19,28-30,32-33,37-38H,6-7,9-10,13-17,20-27H2,1-5H3,(H,43,53)(H,44,54)(H,45,55)(H,46,56)(H,51,52)/t29-,32-,33-,37-,38-/m0/s1
InChIKey
ROHARDMJIAZHNW-NEIWMUGCSA-N
Compound name
(3S)-4-(3-cyclohexylpropylamino)-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.4942 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.50148 276.5
[M+Na]+ 805.48342 275.9
[M-H]- 781.48692 280.6
[M+NH4]+ 800.52802 279.0
[M+K]+ 821.45736 271.1
[M+H-H2O]+ 765.49146 252.5
[M+HCOO]- 827.49240 279.5
[M+CH3COO]- 841.50805 307.0
[M+Na-2H]- 803.46887 307.0
[M]+ 782.49365 315.0
[M]- 782.49475 315.0
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.