CID 5271162

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

Structural Information

Molecular Formula
C38H43F2N7O21
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](CC(=O)O)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C38H43F2N7O21/c1-13(48)42-22(10-26(51)52)33(59)46-21(8-16(36(63)64)37(65)66)32(58)45-20(7-14-12-41-17-4-2-3-15(28(14)17)35(61)62)31(57)43-18(5-6-25(49)50)30(56)47-23(11-27(53)54)34(60)44-19(9-24(39)40)29(55)38(67)68/h2-4,12,16,18-24,41H,5-11H2,1H3,(H,42,48)(H,43,57)(H,44,60)(H,45,58)(H,46,59)(H,47,56)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H,65,66)(H,67,68)/t18-,19-,20-,21+,22-,23-/m0/s1
InChIKey
XMZORBXQILVQFO-FHEJEKGWSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-1-oxopropan-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

971.248 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.25528 291.9
[M+Na]+ 994.23722 281.5
[M-H]- 970.24072 300.7
[M+NH4]+ 989.28182 291.7
[M+K]+ 1010.2112 281.1
[M+H-H2O]+ 954.24526 267.1
[M+HCOO]- 1016.2462 291.5
[M+CH3COO]- 1030.2619 293.5
[M+Na-2H]- 992.22267 324.1
[M]+ 971.24745 316.2
[M]- 971.24855 316.2
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.