CID 10371754

Cryptophycin 29

Structural Information

Molecular Formula
C34H41ClN2O7
SMILES
C[C@H](/C=C/C1=CC=CC=C1)[C@@H]2C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O2)CC(C)C)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C34H41ClN2O7/c1-22(2)19-30-34(41)44-28(23(3)13-14-24-9-6-5-7-10-24)11-8-12-31(38)37-27(33(40)36-18-17-32(39)43-30)21-25-15-16-29(42-4)26(35)20-25/h5-10,12-16,20,22-23,27-28,30H,11,17-19,21H2,1-4H3,(H,36,40)(H,37,38)/b12-8+,14-13+/t23-,27-,28+,30+/m1/s1
InChIKey
XFXOMGLTDWTPTP-SEZBCZDQSA-N
Compound name
(3S,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)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

0
Patents

624.26025 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.26753 249.5
[M+Na]+ 647.24947 251.6
[M-H]- 623.25297 253.2
[M+NH4]+ 642.29407 241.7
[M+K]+ 663.22341 247.5
[M+H-H2O]+ 607.25751 242.2
[M+HCOO]- 669.25845 249.0
[M+CH3COO]- 683.27410 254.1
[M+Na-2H]- 645.23492 238.9
[M]+ 624.25970 246.3
[M]- 624.26080 246.3
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.