CID 5271158

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

Structural Information

Molecular Formula
C37H41F2N7O21
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](CC(=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/C37H41F2N7O21/c1-12(47)41-20(8-24(48)49)31(57)44-19(6-15(35(62)63)36(64)65)30(56)43-18(5-13-11-40-16-4-2-3-14(27(13)16)34(60)61)29(55)45-22(10-26(52)53)33(59)46-21(9-25(50)51)32(58)42-17(7-23(38)39)28(54)37(66)67/h2-4,11,15,17-23,40H,5-10H2,1H3,(H,41,47)(H,42,58)(H,43,56)(H,44,57)(H,45,55)(H,46,59)(H,48,49)(H,50,51)(H,52,53)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/t17-,18-,19+,20-,21-,22-/m0/s1
InChIKey
NXLVIRFFJJYLEH-GVUKCBQMSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-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

957.23236 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.23964 289.3
[M+Na]+ 980.22158 279.0
[M-H]- 956.22508 298.1
[M+NH4]+ 975.26618 289.2
[M+K]+ 996.19552 278.7
[M+H-H2O]+ 940.22962 264.7
[M+HCOO]- 1002.2306 289.0
[M+CH3COO]- 1016.2462 291.1
[M+Na-2H]- 978.20703 321.5
[M]+ 957.23181 313.8
[M]- 957.23291 313.8
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.