CID 10699160

Cryptophycin-17

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)CC(C)C)[C@H](C)/C=C/C2=CC=CC=C2)CC3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C34H41ClN2O7/c1-21(2)17-30-34(42)43-29(22(3)13-14-24-9-6-5-7-10-24)11-8-12-31(39)37-27(19-25-15-16-28(38)26(35)18-25)32(40)36-20-23(4)33(41)44-30/h5-10,12-16,18,21-23,27,29-30,38H,11,17,19-20H2,1-4H3,(H,36,40)(H,37,39)/b12-8+,14-13+/t22-,23-,27-,29+,30+/m1/s1
InChIKey
XUZKJXAKKMKMBV-VPXKJLAISA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-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

0
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 250.7
[M+Na]+ 647.24947 253.2
[M-H]- 623.25297 253.5
[M+NH4]+ 642.29407 242.5
[M+K]+ 663.22341 248.6
[M+H-H2O]+ 607.25751 244.0
[M+HCOO]- 669.25845 248.7
[M+CH3COO]- 683.27410 253.8
[M+Na-2H]- 645.23492 239.1
[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.