CID 10371453

Cryptophycin d

Structural Information

Molecular Formula
C35H44N2O7
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=C/C2=CC=CC=C2)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C35H44N2O7/c1-23(2)20-31-35(41)43-30(24(3)14-15-26-10-7-6-8-11-26)12-9-13-32(38)37-29(21-27-16-18-28(42-5)19-17-27)33(39)36-22-25(4)34(40)44-31/h6-11,13-19,23-25,29-31H,12,20-22H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t24-,25-,29-,30+,31+/m1/s1
InChIKey
IEYSWBYGDJSUEZ-FBLQQVRNSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

604.3149 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.32218 247.3
[M+Na]+ 627.30412 248.2
[M-H]- 603.30762 250.7
[M+NH4]+ 622.34872 239.1
[M+K]+ 643.27806 245.1
[M+H-H2O]+ 587.31216 239.4
[M+HCOO]- 649.31310 250.8
[M+CH3COO]- 663.32875 253.7
[M+Na-2H]- 625.28957 236.6
[M]+ 604.31435 241.7
[M]- 604.31545 241.7
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