CID 10673216

Methyl (4as,6ar,6bs,8ar,13as,15ar,15bs)-2,2,6a,6b,9,9,13a-heptamethyl-15-oxo-1,3,4,5,6,6a,6b,7,8,8a,9,13,13a,15,15a,15b-hexadecahydropiceno[2,3-d]isoxazole-4a(2h)-carboxylate

Structural Information

Molecular Formula
C32H45NO4
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(CC6=C(C5(C)C)ON=C6)C)C)(C)C)C(=O)OC
InChI
InChI=1S/C32H45NO4/c1-27(2)11-13-32(26(35)36-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19-18-33-37-25(19)28(3,4)22(29)9-10-30(23,31)6/h15,18,20,22,24H,9-14,16-17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
InChIKey
OQQKQIDQBNEPBI-KPOXMGGZSA-N
Compound name
methyl (1S,2R,5S,10S,11R,15S,23R)-1,2,8,8,15,22,22-heptamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-triene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

507.33487 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.34215 219.0
[M+Na]+ 530.32409 226.9
[M-H]- 506.32759 223.2
[M+NH4]+ 525.36869 240.5
[M+K]+ 546.29803 221.7
[M+H-H2O]+ 490.33213 206.5
[M+HCOO]- 552.33307 218.5
[M+CH3COO]- 566.34872 224.8
[M+Na-2H]- 528.30954 218.9
[M]+ 507.33432 217.7
[M]- 507.33542 217.7
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