CID 495338

Nsc650469

Structural Information

Molecular Formula
C37H41N7O9
SMILES
CCC12C=CCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2NC6=C7C(=NC=N6)N(C=N7)[C@@H]8[C@H]([C@H]([C@@H](O8)COC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
InChI
InChI=1S/C37H41N7O9/c1-6-36-12-9-14-43-15-13-37(35(36)43)22-10-7-8-11-23(22)41-30(37)25(34(48)49-5)29(36)42-31-26-32(39-17-38-31)44(18-40-26)33-28(52-21(4)47)27(51-20(3)46)24(53-33)16-50-19(2)45/h7-12,17-18,24,27-29,33,35,41H,6,13-16H2,1-5H3,(H,38,39,42)/t24-,27-,28-,29?,33-,35?,36?,37?/m0/s1
InChIKey
MQDLQYBMCGHXCR-IUTNLDPJSA-N
Compound name
methyl 11-[[9-[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]amino]-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.2966 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.30388 235.2
[M+Na]+ 750.28582 240.8
[M-H]- 726.28932 230.5
[M+NH4]+ 745.33042 236.6
[M+K]+ 766.25976 238.5
[M+H-H2O]+ 710.29386 219.7
[M+HCOO]- 772.29480 238.1
[M+CH3COO]- 786.31045 241.8
[M+Na-2H]- 748.27127 230.3
[M]+ 727.29605 252.2
[M]- 727.29715 252.2
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.