CID 10604522

Cryptophycin 175

Structural Information

Molecular Formula
C35H42Cl2N2O7
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)Cl)OC)Cl
InChI
InChI=1S/C35H42Cl2N2O7/c1-21(2)16-30-35(43)45-29(22(3)14-15-24-10-7-6-8-11-24)12-9-13-31(40)39-28(33(41)38-20-23(4)34(42)46-30)19-25-17-26(36)32(44-5)27(37)18-25/h6-11,13-15,17-18,21-23,28-30H,12,16,19-20H2,1-5H3,(H,38,41)(H,39,40)/b13-9+,15-14+/t22-,23-,28-,29+,30+/m1/s1
InChIKey
WTWQLCDDGYJOLG-GAWFYVAGSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-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

1
References

0
Patents

672.2369 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.244176 258.3
[M+Na]+ 695.226118 262.0
[M-H]- 671.229624 262.0
[M+NH4]+ 690.270723 250.1
[M+K]+ 711.200058 257.4
[M+H-H2O]+ 655.234160 251.7
[M+HCOO]- 717.235101 252.9
[M+CH3COO]- 731.250751 262.7
[M+Na-2H]- 693.211566 245.6
[M]+ 672.23635142 258.0
[M]- 672.23744858 258.0
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

No patent data available for this compound.