CID 5271022

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

Structural Information

Molecular Formula
C41H48N6O19S
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(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C41H48N6O19S/c1-19(48)42-26(17-30(53)54)36(58)45-25(16-22(39(61)62)40(63)64)37(59)47-32(31(20-8-4-2-5-9-20)21-10-6-3-7-11-21)38(60)44-24(13-15-29(51)52)34(56)43-23(12-14-28(49)50)35(57)46-27(18-67)33(55)41(65)66/h2-11,22-27,31-32,67H,12-18H2,1H3,(H,42,48)(H,43,56)(H,44,60)(H,45,58)(H,46,57)(H,47,59)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)/t23-,24-,25+,26-,27-,32-/m0/s1
InChIKey
NQAJIYZKSBXAQO-BTDCIQSXSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-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

960.2695 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.27678 289.8
[M+Na]+ 983.25872 283.5
[M-H]- 959.26222 300.0
[M+NH4]+ 978.30332 291.8
[M+K]+ 999.23266 278.3
[M+H-H2O]+ 943.26676 265.5
[M+HCOO]- 1005.2677 291.7
[M+CH3COO]- 1019.2834 293.8
[M+Na-2H]- 981.24417 328.6
[M]+ 960.26895 326.3
[M]- 960.27005 326.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.