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

2
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

patents stripe