CID 497552

N-(3-carboxypropanoyl)-l-leucyl-l-isoleucyl-3-cyclohexyl-l-alanyl-l-cysteine

Structural Information

Molecular Formula
C28H48N4O8S
SMILES
CCC(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)CCC(=O)O
InChI
InChI=1S/C28H48N4O8S/c1-5-17(4)24(32-26(37)19(13-16(2)3)29-22(33)11-12-23(34)35)27(38)30-20(14-18-9-7-6-8-10-18)25(36)31-21(15-41)28(39)40/h16-21,24,41H,5-15H2,1-4H3,(H,29,33)(H,30,38)(H,31,36)(H,32,37)(H,34,35)(H,39,40)/t17?,19-,20-,21-,24-/m0/s1
InChIKey
UODDDQQJEAVISY-OBAPVSJKSA-N
Compound name
4-[[(2S)-1-[[(2S)-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]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.3193 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.32658 240.6
[M+Na]+ 623.30852 253.1
[M-H]- 599.31202 251.6
[M+NH4]+ 618.35312 252.3
[M+K]+ 639.28246 249.6
[M+H-H2O]+ 583.31656 242.7
[M+HCOO]- 645.31750 222.4
[M+CH3COO]- 659.33315 268.5
[M+Na-2H]- 621.29397 231.4
[M]+ 600.31875 231.8
[M]- 600.31985 231.8
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.