CID 5468424

Cryptophycin b

Structural Information

Molecular Formula
C35H44N2O8
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC=C(C=C4)OC
InChI
InChI=1S/C35H44N2O8/c1-21(2)18-29-35(41)43-28(23(4)31-32(45-31)25-10-7-6-8-11-25)12-9-13-30(38)37-27(19-24-14-16-26(42-5)17-15-24)33(39)36-20-22(3)34(40)44-29/h6-11,13-17,21-23,27-29,31-32H,12,18-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+/t22-,23+,27-,28+,29+,31-,32-/m1/s1
InChIKey
YFGZFQNBPSCWPN-FOLMERSESA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

620.30975 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.31703 240.7
[M+Na]+ 643.29897 243.7
[M-H]- 619.30247 248.5
[M+NH4]+ 638.34357 227.4
[M+K]+ 659.27291 243.3
[M+H-H2O]+ 603.30701 234.6
[M+HCOO]- 665.30795 244.3
[M+CH3COO]- 679.32360 257.9
[M+Na-2H]- 641.28442 231.3
[M]+ 620.30920 240.2
[M]- 620.31030 240.2
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