CID 500857

Saq-c(o)nc4glc(4tfa)

Structural Information

Molecular Formula
C56H77N7O13
SMILES
CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)NCCCCC(=O)O[C@H](CN4CC5CCCCC5C[C@H]4C(=O)NC(C)(C)C)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC(=O)N)NC(=O)C7=NC8=CC=CC=C8C=C7)C
InChI
InChI=1S/C56H77N7O13/c1-54(2,3)62-51(68)41-28-35-20-11-12-21-36(35)30-63(41)31-42(71-45(65)23-15-16-26-58-53(69)73-47-46(43-32-70-55(4,5)74-43)72-52-48(47)75-56(6,7)76-52)39(27-33-17-9-8-10-18-33)60-50(67)40(29-44(57)64)61-49(66)38-25-24-34-19-13-14-22-37(34)59-38/h8-10,13-14,17-19,22,24-25,35-36,39-43,46-48,52H,11-12,15-16,20-21,23,26-32H2,1-7H3,(H2,57,64)(H,58,69)(H,60,67)(H,61,66)(H,62,68)/t35?,36?,39-,40-,41-,42+,43?,46+,47-,48-,52?/m0/s1
InChIKey
GPAPUOBZTAVWNJ-HAEDDVJHSA-N
Compound name
[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-1-[(3S)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-phenylbutan-2-yl] 5-[[(5R,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1055.558 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.5653 312.7
[M+Na]+ 1078.5472 311.4
[M-H]- 1054.5507 316.3
[M+NH4]+ 1073.5918 315.4
[M+K]+ 1094.5212 317.8
[M+H-H2O]+ 1038.5553 299.6
[M+HCOO]- 1100.5562 315.0
[M+CH3COO]- 1114.5719 316.7
[M+Na-2H]- 1076.5327 337.1
[M]+ 1055.5575 343.3
[M]- 1055.5585 343.3
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.