CID 44426167

Chembl396290

Structural Information

Molecular Formula
C38H55NO10
SMILES
C[C@H](CCC(=O)OC1=C(C=CC(=C1)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI
InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-33-21-25(8-12-32(33)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1
InChIKey
RISQVQFWBQSZQE-OBOLPPCUSA-N
Compound name
[2-methoxy-5-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

685.38257 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.38985 263.6
[M+Na]+ 708.37179 257.4
[M-H]- 684.37529 264.3
[M+NH4]+ 703.41639 267.1
[M+K]+ 724.34573 251.4
[M+H-H2O]+ 668.37983 260.0
[M+HCOO]- 730.38077 263.0
[M+CH3COO]- 744.39642 267.6
[M+Na-2H]- 706.35724 258.0
[M]+ 685.38202 261.4
[M]- 685.38312 261.4
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

patents stripe