CID 500560

Ac-asp-d-glu-leu-ile-cha-cys

Structural Information

Molecular Formula
C36H60N6O11S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=C)C
InChI
InChI=1S/C36H60N6O11S/c1-7-21(6)30(35(51)40-25(16-22-11-9-8-10-12-22)32(48)41-27(18-54)36(52)53)42-34(50)24(15-19(2)3)39-31(47)23(13-14-28(43)44)38-33(49)26(17-29(45)46)37-20(4)5/h19,21-27,30,37,54H,4,7-18H2,1-3,5-6H3,(H,38,49)(H,39,47)(H,40,51)(H,41,48)(H,42,50)(H,43,44)(H,45,46)(H,52,53)/t21-,23+,24-,25-,26-,27-,30-/m0/s1
InChIKey
QAQUMOXZDAPPOC-GYHOILNTSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(prop-1-en-2-ylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.40405 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.41133 266.3
[M+Na]+ 807.39327 263.3
[M-H]- 783.39677 272.2
[M+NH4]+ 802.43787 268.9
[M+K]+ 823.36721 258.1
[M+H-H2O]+ 767.40131 245.6
[M+HCOO]- 829.40225 269.5
[M+CH3COO]- 843.41790 305.4
[M+Na-2H]- 805.37872 306.0
[M]+ 784.40350 306.7
[M]- 784.40460 306.7
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.