CID 5271164

Acasp-d-gla-trc-glu-glu-fab

Structural Information

Molecular Formula
C39H45F2N7O21
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](CC1=CNC2=CC=CC(=C21)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C39H45F2N7O21/c1-14(49)43-24(12-28(54)55)35(61)48-23(10-17(37(64)65)38(66)67)34(60)47-22(9-15-13-42-18-4-2-3-16(29(15)18)36(62)63)33(59)45-19(5-7-26(50)51)31(57)44-20(6-8-27(52)53)32(58)46-21(11-25(40)41)30(56)39(68)69/h2-4,13,17,19-25,42H,5-12H2,1H3,(H,43,49)(H,44,57)(H,45,59)(H,46,58)(H,47,60)(H,48,61)(H,50,51)(H,52,53)(H,54,55)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t19-,20-,21-,22-,23+,24-/m0/s1
InChIKey
XQLKONMJNSYGBC-OVUYMFTPSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(4-carboxy-1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

985.2637 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 986.27098 294.5
[M+Na]+ 1008.2529 284.1
[M-H]- 984.25642 303.2
[M+NH4]+ 1003.2975 294.3
[M+K]+ 1024.2269 283.5
[M+H-H2O]+ 968.26096 269.6
[M+HCOO]- 1030.2619 294.0
[M+CH3COO]- 1044.2776 295.9
[M+Na-2H]- 1006.2384 326.8
[M]+ 985.26315 318.7
[M]- 985.26425 318.7
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.