CID 5271025

Acasp-d-gla-dif-glu-ile-cyo

Structural Information

Molecular Formula
C42H52N6O17S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C42H52N6O17S/c1-4-20(2)32(38(58)46-28(19-66)34(54)42(64)65)47-35(55)25(15-16-29(50)51)44-39(59)33(31(22-11-7-5-8-12-22)23-13-9-6-10-14-23)48-37(57)26(17-24(40(60)61)41(62)63)45-36(56)27(18-30(52)53)43-21(3)49/h5-14,20,24-28,31-33,66H,4,15-19H2,1-3H3,(H,43,49)(H,44,59)(H,45,56)(H,46,58)(H,47,55)(H,48,57)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)/t20-,25-,26+,27-,28-,32-,33-/m0/s1
InChIKey
SHWUUBLHNPNVDF-VQORYGILSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S,3S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.311 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.31828 290.8
[M+Na]+ 967.30022 285.9
[M-H]- 943.30372 301.3
[M+NH4]+ 962.34482 293.5
[M+K]+ 983.27416 279.7
[M+H-H2O]+ 927.30826 266.8
[M+HCOO]- 989.30920 293.4
[M+CH3COO]- 1003.3249 295.5
[M+Na-2H]- 965.28567 330.4
[M]+ 944.31045 332.2
[M]- 944.31155 332.2
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.