CID 3035318

Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, monobenzoate (ester) 3-(2-methyl-2-butenoate)

Structural Information

Molecular Formula
C39H53NO10
SMILES
C[C@H]1CC[C@H]2[C@@](C3[C@@H](CN2C1)C4(CC56C(C4(CC3O)O)CCC7[C@@]5(CCC(C7(O6)O)OC(=O)C8=CC=CC(=C8)/C(=C(\C)/C(=O)O)/C)C)O)(C)O
InChI
InChI=1S/C39H53NO10/c1-20-9-12-29-35(5,45)31-25(18-40(29)17-20)37(47)19-38-28(36(37,46)16-26(31)41)11-10-27-34(38,4)14-13-30(39(27,48)50-38)49-33(44)24-8-6-7-23(15-24)21(2)22(3)32(42)43/h6-8,15,20,25-31,41,45-48H,9-14,16-19H2,1-5H3,(H,42,43)/b22-21+/t20-,25+,26?,27?,28?,29-,30?,31?,34-,35+,36?,37?,38?,39?/m0/s1
InChIKey
XKXQJLBOJWMPPK-ONEAYXJBSA-N
Compound name
(E)-2-methyl-3-[3-[[(2S,6S,9S,10S,19S)-1,10,12,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl]oxycarbonyl]phenyl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

695.36694 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.37422 274.5
[M+Na]+ 718.35616 277.2
[M-H]- 694.35966 272.6
[M+NH4]+ 713.40076 275.4
[M+K]+ 734.33010 272.7
[M+H-H2O]+ 678.36420 261.3
[M+HCOO]- 740.36514 276.5
[M+CH3COO]- 754.38079 279.5
[M+Na-2H]- 716.34161 284.8
[M]+ 695.36639 283.8
[M]- 695.36749 283.8
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.