CID 500851

Saq-c(o)c2c(o)glcp

Structural Information

Molecular Formula
C54H72N6O13
SMILES
CC1(OCC(O1)[C@@H]2[C@@H]([C@H]3C(O2)OC(O3)(C)C)OC(=O)CCC(=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/C54H72N6O13/c1-52(2,3)59-50(66)39-26-33-18-11-12-19-34(33)28-60(39)29-40(68-43(62)23-24-44(63)69-46-45(41-30-67-53(4,5)71-41)70-51-47(46)72-54(6,7)73-51)37(25-31-15-9-8-10-16-31)57-49(65)38(27-42(55)61)58-48(64)36-22-21-32-17-13-14-20-35(32)56-36/h8-10,13-17,20-22,33-34,37-41,45-47,51H,11-12,18-19,23-30H2,1-7H3,(H2,55,61)(H,57,65)(H,58,64)(H,59,66)/t33?,34?,37-,38-,39-,40+,41?,45+,46-,47-,51?/m0/s1
InChIKey
QYRZBMVZBMFXEV-ZKQWPLJASA-N
Compound name
1-O-[(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] 4-O-[(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] butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1012.51575 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.5230 302.9
[M+Na]+ 1035.5050 302.1
[M-H]- 1011.5085 306.8
[M+NH4]+ 1030.5496 305.8
[M+K]+ 1051.4789 307.4
[M+H-H2O]+ 995.51301 290.3
[M+HCOO]- 1057.5140 305.7
[M+CH3COO]- 1071.5296 307.6
[M+Na-2H]- 1033.4904 325.4
[M]+ 1012.5152 333.2
[M]- 1012.5163 333.2
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.