CID 171990400

Hapalosin b

Structural Information

Molecular Formula
C29H45NO6
SMILES
CCCCCCC[C@@H]1[C@@H](C(=O)OC(C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)C(C)CC)C
InChI
InChI=1S/C29H45NO6/c1-6-8-9-10-14-17-25-21(4)29(34)36-27(20(3)7-2)28(33)30(5)23(24(31)19-26(32)35-25)18-22-15-12-11-13-16-22/h11-13,15-16,20-21,23-25,27,31H,6-10,14,17-19H2,1-5H3/t20?,21-,23-,24+,25+,27?/m0/s1
InChIKey
PXFTUHQHLDMSON-HQGPGMACSA-N
Compound name
(5S,6R,10R,11S)-5-benzyl-2-butan-2-yl-10-heptyl-6-hydroxy-4,11-dimethyl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.32468 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.33196 226.4
[M+Na]+ 526.31390 229.6
[M-H]- 502.31740 228.6
[M+NH4]+ 521.35850 226.4
[M+K]+ 542.28784 227.8
[M+H-H2O]+ 486.32194 220.7
[M+HCOO]- 548.32288 234.7
[M+CH3COO]- 562.33853 242.0
[M+Na-2H]- 524.29935 217.5
[M]+ 503.32413 227.3
[M]- 503.32523 227.3
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.