CID 5271037

Acasp-d-gla-tbu-glu-cha-cyo

Structural Information

Molecular Formula
C36H54N6O17S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C(=O)O)C(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)C(=O)O)C(C)(C)C
InChI
InChI=1S/C36H54N6O17S/c1-16(43)37-22(14-25(46)47)30(51)40-21(13-18(33(54)55)34(56)57)31(52)42-27(36(2,3)4)32(53)38-19(10-11-24(44)45)28(49)39-20(12-17-8-6-5-7-9-17)29(50)41-23(15-60)26(48)35(58)59/h17-23,27,60H,5-15H2,1-4H3,(H,37,43)(H,38,53)(H,39,49)(H,40,51)(H,41,50)(H,42,52)(H,44,45)(H,46,47)(H,54,55)(H,56,57)(H,58,59)/t19-,20-,21+,22-,23-,27+/m0/s1
InChIKey
IOVSYKVVSNTCNB-XSWMAEOJSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.3266 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.33388 261.3
[M+Na]+ 897.31582 254.6
[M-H]- 873.31932 268.8
[M+NH4]+ 892.36042 262.6
[M+K]+ 913.28976 250.5
[M+H-H2O]+ 857.32386 239.5
[M+HCOO]- 919.32480 263.3
[M+CH3COO]- 933.34045 266.2
[M+Na-2H]- 895.30127 301.5
[M]+ 874.32605 292.5
[M]- 874.32715 292.5
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.