CID 5271038

Acasp-d-gla-phg-glu-cha-cyo

Structural Information

Molecular Formula
C38H50N6O17S
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](C1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C38H50N6O17S/c1-18(45)39-25(16-28(48)49)33(53)42-24(15-21(36(56)57)37(58)59)34(54)44-29(20-10-6-3-7-11-20)35(55)40-22(12-13-27(46)47)31(51)41-23(14-19-8-4-2-5-9-19)32(52)43-26(17-62)30(50)38(60)61/h3,6-7,10-11,19,21-26,29,62H,2,4-5,8-9,12-17H2,1H3,(H,39,45)(H,40,55)(H,41,51)(H,42,53)(H,43,52)(H,44,54)(H,46,47)(H,48,49)(H,56,57)(H,58,59)(H,60,61)/t22-,23-,24+,25-,26-,29-/m0/s1
InChIKey
DRHFBZFVGBYMRJ-DRBLLMTBSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(1S)-2-[[(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]-2-oxo-1-phenylethyl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

894.2953 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.30258 276.5
[M+Na]+ 917.28452 270.3
[M-H]- 893.28802 284.4
[M+NH4]+ 912.32912 278.1
[M+K]+ 933.25846 266.5
[M+H-H2O]+ 877.29256 253.2
[M+HCOO]- 939.29350 278.4
[M+CH3COO]- 953.30915 280.9
[M+Na-2H]- 915.26997 315.4
[M]+ 894.29475 311.4
[M]- 894.29585 311.4
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.