CID 495339

Nsc650470

Structural Information

Molecular Formula
C36H41N5O10
SMILES
CCC12C=CCN3C1C4(CC3)C5=CC=CC=C5NC4=C(C2NC6=NC(=O)N(C=C6)[C@@H]7[C@H]([C@H]([C@@H](O7)COC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
InChI
InChI=1S/C36H41N5O10/c1-6-35-13-9-15-40-17-14-36(33(35)40)22-10-7-8-11-23(22)37-30(36)26(32(45)47-5)29(35)38-25-12-16-41(34(46)39-25)31-28(50-21(4)44)27(49-20(3)43)24(51-31)18-48-19(2)42/h7-13,16,24,27-29,31,33,37H,6,14-15,17-18H2,1-5H3,(H,38,39,46)/t24-,27-,28-,29?,31-,33?,35?,36?/m0/s1
InChIKey
SHIHTQHXHZXWJD-KANJFQIESA-N
Compound name
methyl 11-[[1-[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-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

703.28534 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.29262 239.7
[M+Na]+ 726.27456 244.3
[M-H]- 702.27806 236.6
[M+NH4]+ 721.31916 241.1
[M+K]+ 742.24850 240.5
[M+H-H2O]+ 686.28260 224.2
[M+HCOO]- 748.28354 242.7
[M+CH3COO]- 762.29919 246.4
[M+Na-2H]- 724.26001 242.8
[M]+ 703.28479 255.6
[M]- 703.28589 255.6
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.