CID 3079419

Gp-4,5

Structural Information

Molecular Formula
C32H43N4O9S
SMILES
CC1(CC(CC(N1[O])(C)C)NC(=S)NNC(=O)[C@H]2[C@@H]([C@H](C3=CC4=C(C=C3[C@H]2C5=CC(=C(C(=C5)OC)OC)OC)OCO4)O)CO)C
InChI
InChI=1S/C32H43N4O9S/c1-31(2)12-17(13-32(3,4)36(31)40)33-30(46)35-34-29(39)26-20(14-37)27(38)19-11-22-21(44-15-45-22)10-18(19)25(26)16-8-23(41-5)28(43-7)24(9-16)42-6/h8-11,17,20,25-27,37-38H,12-15H2,1-7H3,(H,34,39)(H2,33,35,46)/t20-,25+,26-,27-/m0/s1
InChIKey
ASRWRMLCMYKYRH-JYIOINSGSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.2751 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28238 245.9
[M+Na]+ 682.26432 252.1
[M-H]- 658.26782 243.9
[M+NH4]+ 677.30892 248.9
[M+K]+ 698.23826 246.7
[M+H-H2O]+ 642.27236 234.9
[M+HCOO]- 704.27330 250.4
[M+CH3COO]- 718.28895 279.1
[M+Na-2H]- 680.24977 269.7
[M]+ 659.27455 268.4
[M]- 659.27565 268.4
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.