CID 3006641

Ac-asp-(d)-glu-leu-ile-cha-cys-oh

Structural Information

Molecular Formula
C34H56N6O12S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)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(=O)C
InChI
InChI=1S/C34H56N6O12S/c1-6-18(4)27(32(49)40-28(20-10-8-7-9-11-20)33(50)38-24(16-53)34(51)52)39-31(48)22(14-17(2)3)37-29(46)21(12-13-25(42)43)36-30(47)23(15-26(44)45)35-19(5)41/h17-18,20-24,27-28,53H,6-16H2,1-5H3,(H,35,41)(H,36,47)(H,37,46)(H,38,50)(H,39,48)(H,40,49)(H,42,43)(H,44,45)(H,51,52)/t18-,21+,22-,23-,24-,27-,28-/m0/s1
InChIKey
RFGQLRZNAJKLLQ-INNKBHDUSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-cyclohexyl-2-oxoethyl]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

772.3677 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.37498 262.0
[M+Na]+ 795.35692 258.4
[M-H]- 771.36042 267.8
[M+NH4]+ 790.40152 264.4
[M+K]+ 811.33086 253.7
[M+H-H2O]+ 755.36496 241.4
[M+HCOO]- 817.36590 265.1
[M+CH3COO]- 831.38155 302.1
[M+Na-2H]- 793.34237 301.3
[M]+ 772.36715 300.8
[M]- 772.36825 300.8
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.