CID 6479203

Nh2-asp-glu-phg-glu-cha-cys-oh

Structural Information

Molecular Formula
C35H52N6O13S
SMILES
C=C/C=C\C=C/CC(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)N
InChI
InChI=1S/C35H52N6O13S/c1-2-3-4-5-9-12-22(38-32(50)23(13-15-27(42)43)37-30(48)21(36)18-29(46)47)31(49)39-24(14-16-28(44)45)33(51)40-25(17-20-10-7-6-8-11-20)34(52)41-26(19-55)35(53)54/h2-5,9,20-26,55H,1,6-8,10-19,36H2,(H,37,48)(H,38,50)(H,39,49)(H,40,51)(H,41,52)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/b4-3-,9-5-/t21-,22?,23-,24-,25-,26-/m0/s1
InChIKey
MOKBFAPQBUDLHY-ZMSXXQGGSA-N
Compound name
(4S)-4-[[(4Z,6Z)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]nona-4,6,8-trienoyl]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

796.3313 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.33858 259.4
[M+Na]+ 819.32052 255.0
[M-H]- 795.32402 263.5
[M+NH4]+ 814.36512 260.9
[M+K]+ 835.29446 251.8
[M+H-H2O]+ 779.32856 238.6
[M+HCOO]- 841.32950 261.6
[M+CH3COO]- 855.34515 302.2
[M+Na-2H]- 817.30597 296.9
[M]+ 796.33075 292.2
[M]- 796.33185 292.2
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.