CID 10555920

Cryptophycin 19

Structural Information

Molecular Formula
C34H41ClN2O7
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)C(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C34H41ClN2O7/c1-21(2)31-34(41)43-28(22(3)14-15-24-10-7-6-8-11-24)12-9-13-30(38)37-27(32(39)36-20-23(4)33(40)44-31)19-25-16-17-29(42-5)26(35)18-25/h6-11,13-18,21-23,27-28,31H,12,19-20H2,1-5H3,(H,36,39)(H,37,38)/b13-9+,15-14+/t22-,23-,27-,28+,31+/m1/s1
InChIKey
OVOJAAKFACTXHX-IJAGWASISA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(E,2R)-4-phenylbut-3-en-2-yl]-3-propan-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

624.26025 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26753 250.0
[M+Na]+ 647.24947 253.0
[M-H]- 623.25297 254.1
[M+NH4]+ 642.29407 242.5
[M+K]+ 663.22341 249.0
[M+H-H2O]+ 607.25751 242.9
[M+HCOO]- 669.25845 249.5
[M+CH3COO]- 683.27410 255.5
[M+Na-2H]- 645.23492 238.8
[M]+ 624.25970 247.2
[M]- 624.26080 247.2
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