CID 492309

Acasp-glu-leu-glu-cha-cys

Structural Information

Molecular Formula
C34H54N6O14S
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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C34H54N6O14S/c1-17(2)13-22(38-29(48)20(9-11-26(42)43)37-33(52)24(15-28(46)47)35-18(3)41)31(50)36-21(10-12-27(44)45)30(49)39-23(14-19-7-5-4-6-8-19)32(51)40-25(16-55)34(53)54/h17,19-25,55H,4-16H2,1-3H3,(H,35,41)(H,36,50)(H,37,52)(H,38,48)(H,39,49)(H,40,51)(H,42,43)(H,44,45)(H,46,47)(H,53,54)/t20-,21-,22-,23-,24-,25-/m0/s1
InChIKey
SYHFABLPDKKGNQ-OOPVGHQCSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]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

5
References

0
Patents

802.34186 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.34914 262.4
[M+Na]+ 825.33108 257.4
[M-H]- 801.33458 267.9
[M+NH4]+ 820.37568 264.0
[M+K]+ 841.30502 253.6
[M+H-H2O]+ 785.33912 241.4
[M+HCOO]- 847.34006 264.7
[M+CH3COO]- 861.35571 304.4
[M+Na-2H]- 823.31653 301.1
[M]+ 802.34131 297.0
[M]- 802.34241 297.0
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.