CID 10249994

Monomethyl auristatin e intermediate-9

Structural Information

Molecular Formula
C22H35NO5
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)OC(C)(C)C)OC)N(C)C(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C22H35NO5/c1-8-16(2)20(18(26-7)14-19(24)28-22(3,4)5)23(6)21(25)27-15-17-12-10-9-11-13-17/h9-13,16,18,20H,8,14-15H2,1-7H3/t16-,18+,20-/m0/s1
InChIKey
PCUHBNWYHLQSBO-HQRMLTQVSA-N
Compound name
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(phenylmethoxycarbonyl)amino]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

393.25153 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.25881 199.0
[M+Na]+ 416.24075 199.9
[M-H]- 392.24425 202.4
[M+NH4]+ 411.28535 210.3
[M+K]+ 432.21469 201.3
[M+H-H2O]+ 376.24879 191.2
[M+HCOO]- 438.24973 215.9
[M+CH3COO]- 452.26538 228.8
[M+Na-2H]- 414.22620 195.4
[M]+ 393.25098 206.2
[M]- 393.25208 206.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe