CID 10746911

Cryptophycin 45

Structural Information

Molecular Formula
C34H40Cl2N2O7
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)O)Cl
InChI
InChI=1S/C34H40Cl2N2O7/c1-20(2)15-29-34(43)44-28(21(3)13-14-23-9-6-5-7-10-23)11-8-12-30(39)38-27(32(41)37-19-22(4)33(42)45-29)18-24-16-25(35)31(40)26(36)17-24/h5-10,12-14,16-17,20-22,27-29,40H,11,15,18-19H2,1-4H3,(H,37,41)(H,38,39)/b12-8+,14-13+/t21-,22-,27-,28+,29+/m1/s1
InChIKey
ISTUVLRTAHDXQL-DQHTXJPTSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)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

3
Patents

658.22125 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.22853 254.7
[M+Na]+ 681.21047 258.4
[M-H]- 657.21397 257.5
[M+NH4]+ 676.25507 246.5
[M+K]+ 697.18441 253.4
[M+H-H2O]+ 641.21851 248.7
[M+HCOO]- 703.21945 248.3
[M+CH3COO]- 717.23510 258.3
[M+Na-2H]- 679.19592 242.2
[M]+ 658.22070 252.6
[M]- 658.22180 252.6
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