CID 492305

Ac-asp-glu-nle-glu-cha-cys-oh

Structural Information

Molecular Formula
C34H54N6O14S
SMILES
CCCC[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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C34H54N6O14S/c1-3-4-10-20(36-30(49)21(11-13-26(42)43)38-33(52)24(16-28(46)47)35-18(2)41)29(48)37-22(12-14-27(44)45)31(50)39-23(15-19-8-6-5-7-9-19)32(51)40-25(17-55)34(53)54/h19-25,55H,3-17H2,1-2H3,(H,35,41)(H,36,49)(H,37,48)(H,38,52)(H,39,50)(H,40,51)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
FYZYLNDHEUNVNX-OOPVGHQCSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]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

802.34186 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.34914 261.9
[M+Na]+ 825.33108 257.1
[M-H]- 801.33458 266.6
[M+NH4]+ 820.37568 263.4
[M+K]+ 841.30502 253.5
[M+H-H2O]+ 785.33912 241.1
[M+HCOO]- 847.34006 264.1
[M+CH3COO]- 861.35571 303.7
[M+Na-2H]- 823.31653 300.0
[M]+ 802.34131 294.9
[M]- 802.34241 294.9
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.