CID 484568

Acasp-d-glu-leu-glu-cha(beta-cyclohexylalanine)-cys

Structural Information

Molecular Formula
C34H48N6O13S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C34H48N6O13S/c1-18(2)13-24(39-30(49)22(9-11-27(43)44)38-34(53)26(15-29(47)48)35-19(3)42)33(52)37-23(10-12-28(45)46)31(50)40-25(14-20-7-5-4-6-8-20)32(51)36-21(16-41)17-54/h4-8,16,18,21-26,54H,9-15,17H2,1-3H3,(H,35,42)(H,36,51)(H,37,52)(H,38,53)(H,39,49)(H,40,50)(H,43,44)(H,45,46)(H,47,48)/t21-,22-,23+,24+,25+,26+/m1/s1
InChIKey
AWHZRAGDAGRJIL-TXEXXNSLSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2R)-1-oxo-3-sulfanylpropan-2-yl]amino]-3-phenylpropan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

780.3 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.30728 263.1
[M+Na]+ 803.28922 260.7
[M-H]- 779.29272 269.3
[M+NH4]+ 798.33382 265.9
[M+K]+ 819.26316 254.8
[M+H-H2O]+ 763.29726 242.4
[M+HCOO]- 825.29820 266.5
[M+CH3COO]- 839.31385 301.5
[M+Na-2H]- 801.27467 300.8
[M]+ 780.29945 303.1
[M]- 780.30055 303.1
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.