CID 462178

Nsc339665

Structural Information

Molecular Formula
C30H41NO6
SMILES
CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6(C4(C(=O)C=C([C@@H]6O)N7CC7)C)O5)C)CO
InChI
InChI=1S/C30H41NO6/c1-15-11-23(36-27(35)18(15)14-32)16(2)19-5-6-20-17-12-25-30(37-25)26(34)22(31-9-10-31)13-24(33)29(30,4)21(17)7-8-28(19,20)3/h13,16-17,19-21,23,25-26,32,34H,5-12,14H2,1-4H3/t16-,17-,19+,20-,21-,23-,25+,26-,28+,29?,30-/m0/s1
InChIKey
NIXMTMDOMRNYIH-JJEGXEHXSA-N
Compound name
(1S,6S,7R,9R,11S,12S,15R,16S)-5-(aziridin-1-yl)-6-hydroxy-15-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.2934 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.30068 216.7
[M+Na]+ 534.28262 221.2
[M-H]- 510.28612 223.9
[M+NH4]+ 529.32722 218.3
[M+K]+ 550.25656 221.6
[M+H-H2O]+ 494.29066 212.4
[M+HCOO]- 556.29160 212.2
[M+CH3COO]- 570.30725 219.9
[M+Na-2H]- 532.26807 211.5
[M]+ 511.29285 219.9
[M]- 511.29395 219.9
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.