CID 3006643

Ac-asp-(d)-gla-leu-ile-cha-cys-(d,l)alg-oh

Structural Information

Molecular Formula
C35H56N6O14S
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](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C35H56N6O14S/c1-6-17(4)26(31(48)41-27(19-10-8-7-9-11-19)32(49)39-24(15-56)35(54)55)40-30(47)21(12-16(2)3)37-28(45)22(13-20(33(50)51)34(52)53)38-29(46)23(14-25(43)44)36-18(5)42/h16-17,19-24,26-27,56H,6-15H2,1-5H3,(H,36,42)(H,37,45)(H,38,46)(H,39,49)(H,40,47)(H,41,48)(H,43,44)(H,50,51)(H,52,53)(H,54,55)/t17-,21-,22+,23-,24-,26-,27-/m0/s1
InChIKey
AAWNEIFJIQFYSX-JMXDTCODSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(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]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.35754 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.36482 266.2
[M+Na]+ 839.34676 260.9
[M-H]- 815.35026 273.3
[M+NH4]+ 834.39136 268.2
[M+K]+ 855.32070 256.6
[M+H-H2O]+ 799.35480 244.9
[M+HCOO]- 861.35574 268.8
[M+CH3COO]- 875.37139 307.8
[M+Na-2H]- 837.33221 306.3
[M]+ 816.35699 303.7
[M]- 816.35809 303.7
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.