CID 492311

Ac-asp-d-tyr-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C38H56N6O13S
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=C(C=C2)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C38H56N6O13S/c1-20(2)15-26(41-35(53)28(17-23-9-11-24(46)12-10-23)43-37(55)29(18-32(49)50)39-21(3)45)34(52)40-25(13-14-31(47)48)33(51)42-27(16-22-7-5-4-6-8-22)36(54)44-30(19-58)38(56)57/h9-12,20,22,25-30,46,58H,4-8,13-19H2,1-3H3,(H,39,45)(H,40,52)(H,41,53)(H,42,51)(H,43,55)(H,44,54)(H,47,48)(H,49,50)(H,56,57)/t25-,26-,27-,28+,29-,30-/m0/s1
InChIKey
QHDGFLSQWQOJQM-CKJBBXNYSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]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

1
References

0
Patents

836.3626 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.36988 275.5
[M+Na]+ 859.35182 272.7
[M-H]- 835.35532 281.6
[M+NH4]+ 854.39642 278.0
[M+K]+ 875.32576 267.8
[M+H-H2O]+ 819.35986 253.4
[M+HCOO]- 881.36080 278.4
[M+CH3COO]- 895.37645 281.0
[M+Na-2H]- 857.33727 314.1
[M]+ 836.36205 314.5
[M]- 836.36315 314.5
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.