CID 5271020

Acasp-d-gla-dif-glu-cha-fab

Structural Information

Molecular Formula
C46H56F2N6O17
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](CC3CCCCC3)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)O
InChI
InChI=1S/C46H56F2N6O17/c1-23(55)49-32(22-35(58)59)41(63)53-31(20-27(44(66)67)45(68)69)42(64)54-37(36(25-13-7-3-8-14-25)26-15-9-4-10-16-26)43(65)50-28(17-18-34(56)57)39(61)52-30(19-24-11-5-2-6-12-24)40(62)51-29(21-33(47)48)38(60)46(70)71/h3-4,7-10,13-16,24,27-33,36-37H,2,5-6,11-12,17-22H2,1H3,(H,49,55)(H,50,65)(H,51,62)(H,52,61)(H,53,63)(H,54,64)(H,56,57)(H,58,59)(H,66,67)(H,68,69)(H,70,71)/t28-,29-,30-,31+,32-,37-/m0/s1
InChIKey
VKSLLIIKPSCFMD-MYEWGTKNSA-N
Compound name
2-[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-carboxy-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-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

1002.367 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.3743 302.2
[M+Na]+ 1025.3562 294.9
[M-H]- 1001.3597 311.6
[M+NH4]+ 1020.4008 303.5
[M+K]+ 1041.3302 290.2
[M+H-H2O]+ 985.36426 275.2
[M+HCOO]- 1047.3652 303.2
[M+CH3COO]- 1061.3809 305.0
[M+Na-2H]- 1023.3417 341.3
[M]+ 1002.3665 336.9
[M]- 1002.3675 336.9
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.