CID 512525

Nh2-asp-meglu-leu-glu-cha-cys-oh

Structural Information

Molecular Formula
C33H54N6O13S
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)N(C)C(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C33H54N6O13S/c1-17(2)13-21(37-31(49)24(10-12-26(42)43)39(3)32(50)19(34)15-27(44)45)29(47)35-20(9-11-25(40)41)28(46)36-22(14-18-7-5-4-6-8-18)30(48)38-23(16-53)33(51)52/h17-24,53H,4-16,34H2,1-3H3,(H,35,47)(H,36,46)(H,37,49)(H,38,48)(H,40,41)(H,42,43)(H,44,45)(H,51,52)/t19-,20-,21-,22-,23-,24-/m0/s1
InChIKey
WUYPTMFFRLEKHQ-BTNSXGMBSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]-methylamino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.347 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.35428 260.7
[M+Na]+ 797.33622 256.5
[M-H]- 773.33972 266.3
[M+NH4]+ 792.38082 262.8
[M+K]+ 813.31016 252.4
[M+H-H2O]+ 757.34426 240.0
[M+HCOO]- 819.34520 263.5
[M+CH3COO]- 833.36085 302.2
[M+Na-2H]- 795.32167 299.6
[M]+ 774.34645 297.8
[M]- 774.34755 297.8
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.