CID 9831636

Jasplakinolide

Structural Information

Molecular Formula
C36H45BrN4O6
SMILES
C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI
InChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
InChIKey
GQWYWHOHRVVHAP-DHKPLNAMSA-N
Compound name
(4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

419
References

10587
Patents

708.25226 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.25954 261.6
[M+Na]+ 731.24148 268.1
[M-H]- 707.24498 266.2
[M+NH4]+ 726.28608 255.7
[M+K]+ 747.21542 256.0
[M+H-H2O]+ 691.24952 262.0
[M+HCOO]- 753.25046 260.5
[M+CH3COO]- 767.26611 263.6
[M+Na-2H]- 729.22693 248.8
[M]+ 708.25171 272.1
[M]- 708.25281 272.1
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

patents stripe