CID 497604

Ac-glu-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C30H49N5O11S
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
InChI
InChI=1S/C30H49N5O11S/c1-16(2)13-21(33-26(41)19(31-17(3)36)9-11-24(37)38)28(43)32-20(10-12-25(39)40)27(42)34-22(14-18-7-5-4-6-8-18)29(44)35-23(15-47)30(45)46/h16,18-23,47H,4-15H2,1-3H3,(H,31,36)(H,32,43)(H,33,41)(H,34,42)(H,35,44)(H,37,38)(H,39,40)(H,45,46)/t19-,20-,21-,22-,23-/m0/s1
InChIKey
PYKHQVUNNAVECJ-VUBDRERZSA-N
Compound name
(4S)-4-acetamido-5-[[(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]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

687.31494 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.32222 245.8
[M+Na]+ 710.30416 244.0
[M-H]- 686.30766 249.5
[M+NH4]+ 705.34876 248.1
[M+K]+ 726.27810 238.9
[M+H-H2O]+ 670.31220 226.3
[M+HCOO]- 732.31314 249.3
[M+CH3COO]- 746.32879 283.9
[M+Na-2H]- 708.28961 281.6
[M]+ 687.31439 281.2
[M]- 687.31549 281.2
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.