CID 91819782

(1r,2s,13s,16s,25s,27s)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol

Structural Information

Molecular Formula
C32H41NO5
SMILES
CC(=CC1OC2[C@@H](C(O1)(C)C)O[C@H]3CC[C@@]4([C@@]5([C@@H](CC[C@]4(C36C2O6)O)CC7=C5NC8=CC=CC=C78)C)C)C
InChI
InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23?,24?,26-,27?,29+,30+,31-,32?/m0/s1
InChIKey
WUOATFFODCBZBE-PJQDGAQASA-N
Compound name
(1R,2S,13S,16S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

519.29846 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.30574 212.6
[M+Na]+ 542.28768 222.0
[M-H]- 518.29118 219.1
[M+NH4]+ 537.33228 224.8
[M+K]+ 558.26162 221.0
[M+H-H2O]+ 502.29572 204.0
[M+HCOO]- 564.29666 205.8
[M+CH3COO]- 578.31231 218.2
[M+Na-2H]- 540.27313 211.9
[M]+ 519.29791 216.6
[M]- 519.29901 216.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.