CID 176037

Brn 6027974

Structural Information

Molecular Formula
C29H43NO9
SMILES
CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1OC)O4)O)OC)OC(=O)C6=CC=CN6C)(C(C)C)O)C)OC)C)O
InChI
InChI=1S/C29H43NO9/c1-16(2)26(33)21(38-20(31)18-11-10-14-30(18)6)28(37-9)22(4)15-25(36-8)23(26,5)29(28,34)27(39-25)19(35-7)17(3)12-13-24(22,27)32/h10-11,14,16-17,19,21,32-34H,12-13,15H2,1-9H3
InChIKey
BXLDWDWPUYJUFH-UHFFFAOYSA-N
Compound name
(6,11,14-trihydroxy-2,9,13-trimethoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) 1-methylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.29376 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.30104 203.0
[M+Na]+ 572.28298 210.7
[M-H]- 548.28648 204.7
[M+NH4]+ 567.32758 229.5
[M+K]+ 588.25692 208.1
[M+H-H2O]+ 532.29102 201.5
[M+HCOO]- 594.29196 203.0
[M+CH3COO]- 608.30761 210.1
[M+Na-2H]- 570.26843 208.0
[M]+ 549.29321 216.9
[M]- 549.29431 216.9
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.