CID 5271036

Acasp-d-gla-val-glu-cha-cyo

Structural Information

Molecular Formula
C35H52N6O17S
SMILES
CC(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)C(=O)O)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C35H52N6O17S/c1-15(2)26(41-31(51)21(12-18(33(53)54)34(55)56)39-30(50)22(13-25(45)46)36-16(3)42)32(52)37-19(9-10-24(43)44)28(48)38-20(11-17-7-5-4-6-8-17)29(49)40-23(14-59)27(47)35(57)58/h15,17-23,26,59H,4-14H2,1-3H3,(H,36,42)(H,37,52)(H,38,48)(H,39,50)(H,40,49)(H,41,51)(H,43,44)(H,45,46)(H,53,54)(H,55,56)(H,57,58)/t19-,20-,21+,22-,23-,26-/m0/s1
InChIKey
BFRADLBPPPOIGI-VYMNUCENSA-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-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

860.311 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.31828 267.2
[M+Na]+ 883.30022 259.7
[M-H]- 859.30372 274.8
[M+NH4]+ 878.34482 268.4
[M+K]+ 899.27416 256.3
[M+H-H2O]+ 843.30826 245.4
[M+HCOO]- 905.30920 268.9
[M+CH3COO]- 919.32485 271.6
[M+Na-2H]- 881.28567 307.0
[M]+ 860.31045 299.6
[M]- 860.31155 299.6
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.