CID 512539

Nh2-asp-(d)phe-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C36H54N6O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C36H54N6O11S/c1-20(2)15-25(40-34(50)26(16-21-9-5-3-6-10-21)39-31(47)23(37)18-30(45)46)33(49)38-24(13-14-29(43)44)32(48)41-27(17-22-11-7-4-8-12-22)35(51)42-28(19-54)36(52)53/h3,5-6,9-10,20,22-28,54H,4,7-8,11-19,37H2,1-2H3,(H,38,49)(H,39,47)(H,40,50)(H,41,48)(H,42,51)(H,43,44)(H,45,46)(H,52,53)/t23-,24-,25-,26+,27-,28-/m0/s1
InChIKey
CQFLUDIDGMAYGP-XDHPVKSMSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.3571 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.36438 267.7
[M+Na]+ 801.34632 266.2
[M-H]- 777.34982 272.9
[M+NH4]+ 796.39092 270.6
[M+K]+ 817.32026 261.6
[M+H-H2O]+ 761.35436 245.8
[M+HCOO]- 823.35530 271.1
[M+CH3COO]- 837.37095 302.3
[M+Na-2H]- 799.33177 305.6
[M]+ 778.35655 308.8
[M]- 778.35765 308.8
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.