CID 492319

Ac-asp-gla-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C35H54N6O16S
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](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C35H54N6O16S/c1-16(2)11-21(38-31(50)23(13-19(33(52)53)34(54)55)40-32(51)24(14-27(45)46)36-17(3)42)29(48)37-20(9-10-26(43)44)28(47)39-22(12-18-7-5-4-6-8-18)30(49)41-25(15-58)35(56)57/h16,18-25,58H,4-15H2,1-3H3,(H,36,42)(H,37,48)(H,38,50)(H,39,47)(H,40,51)(H,41,49)(H,43,44)(H,45,46)(H,52,53)(H,54,55)(H,56,57)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
ZJJVOLVZNPOKDY-OOPVGHQCSA-N
Compound name
2-[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

846.3317 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.33898 266.7
[M+Na]+ 869.32092 260.0
[M-H]- 845.32442 273.5
[M+NH4]+ 864.36552 268.0
[M+K]+ 885.29486 256.6
[M+H-H2O]+ 829.32896 245.1
[M+HCOO]- 891.32990 268.5
[M+CH3COO]- 905.34555 271.3
[M+Na-2H]- 867.30637 306.2
[M]+ 846.33115 299.7
[M]- 846.33225 299.7
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.