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

1
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

patents stripe