CID 3046089

61521-77-5

Structural Information

Molecular Formula
C30H41NO5
SMILES
CCC(=O)OC1=C2C3=C(C[C@@H]4C56[C@]3(CCN4C)[C@@H](O2)[C@](C=C5)([C@H](C6)[C@@](C)(CCC(C)C)O)OC)C=C1
InChI
InChI=1S/C30H41NO5/c1-7-23(32)35-20-9-8-19-16-22-28-12-13-30(34-6,21(17-28)27(4,33)11-10-18(2)3)26-29(28,14-15-31(22)5)24(19)25(20)36-26/h8-9,12-13,18,21-22,26,33H,7,10-11,14-17H2,1-6H3/t21-,22-,26-,27-,28?,29+,30+/m1/s1
InChIKey
FUCLCZBCQNXUFY-MKORTDMESA-N
Compound name
[(2S,6R,14R,15S,19R)-19-[(2R)-2-hydroxy-5-methylhexan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.29846 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.30574 219.4
[M+Na]+ 518.28768 219.6
[M-H]- 494.29118 216.3
[M+NH4]+ 513.33228 236.1
[M+K]+ 534.26162 216.6
[M+H-H2O]+ 478.29572 207.9
[M+HCOO]- 540.29666 213.8
[M+CH3COO]- 554.31231 222.2
[M+Na-2H]- 516.27313 222.7
[M]+ 495.29791 225.0
[M]- 495.29901 225.0
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.