CID 10722782

Cryptophycin-18

Structural Information

Molecular Formula
C35H43ClN2O7
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NC[C@H](C(=O)O1)C)CC2=CC(=C(C=C2)OC)Cl)[C@H](C)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C35H43ClN2O7/c1-6-22(2)32-35(42)44-29(23(3)15-16-25-11-8-7-9-12-25)13-10-14-31(39)38-28(33(40)37-21-24(4)34(41)45-32)20-26-17-18-30(43-5)27(36)19-26/h7-12,14-19,22-24,28-29,32H,6,13,20-21H2,1-5H3,(H,37,40)(H,38,39)/b14-10+,16-15+/t22-,23+,24+,28+,29-,32-/m0/s1
InChIKey
CCZRCVCMUDRTLT-JLDLTTNLSA-N
Compound name
(3S,6R,10R,13E,16S)-3-[(2S)-butan-2-yl]-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-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

638.2759 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.28318 254.0
[M+Na]+ 661.26512 256.5
[M-H]- 637.26862 257.9
[M+NH4]+ 656.30972 245.9
[M+K]+ 677.23906 252.4
[M+H-H2O]+ 621.27316 246.8
[M+HCOO]- 683.27410 253.2
[M+CH3COO]- 697.28975 258.3
[M+Na-2H]- 659.25057 242.3
[M]+ 638.27535 251.6
[M]- 638.27645 251.6
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

No patent data available for this compound.