CID 10651921

Cryptophycin 30

Structural Information

Molecular Formula
C35H45ClN2O8
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)C[C@@H](C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)/C=C/C2=CC=CC=C2)O)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-30(22(3)11-12-24-9-7-6-8-10-24)18-26(39)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-29(44-5)27(36)16-25/h6-14,16,21-23,26,28,30-31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)/b12-11+/t22-,23-,26-,28-,30+,31+/m1/s1
InChIKey
JFPRSGZLRPUHFQ-NPFQDIQASA-N
Compound name
(3S,6R,10R,14R,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-14-hydroxy-6-methyl-3-(2-methylpropyl)-16-[(E,2R)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadecane-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

656.28644 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.29372 257.3
[M+Na]+ 679.27566 259.0
[M-H]- 655.27916 260.0
[M+NH4]+ 674.32026 248.0
[M+K]+ 695.24960 255.4
[M+H-H2O]+ 639.28370 250.8
[M+HCOO]- 701.28464 253.8
[M+CH3COO]- 715.30029 260.9
[M+Na-2H]- 677.26111 244.2
[M]+ 656.28589 253.8
[M]- 656.28699 253.8
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