CID 155802250

Cryptophycin 12

Structural Information

Molecular Formula
C29H35ClN2O7
SMILES
CC1C(OC(C1O)C2=CC=CC=C2)C/C=C/C(=O)N[C@H](CC3=CC(=C(C=C3)OC)Cl)C(=O)NC[C@H](C)C(=O)O
InChI
InChI=1S/C29H35ClN2O7/c1-17(29(36)37)16-31-28(35)22(15-19-12-13-24(38-3)21(30)14-19)32-25(33)11-7-10-23-18(2)26(34)27(39-23)20-8-5-4-6-9-20/h4-9,11-14,17-18,22-23,26-27,34H,10,15-16H2,1-3H3,(H,31,35)(H,32,33)(H,36,37)/b11-7+/t17-,18?,22+,23?,26?,27?/m0/s1
InChIKey
OSTVPMZLVSKYIL-XLXNHWAGSA-N
Compound name
(2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E)-4-(4-hydroxy-3-methyl-5-phenyloxolan-2-yl)but-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.21326 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.22054 236.3
[M+Na]+ 581.20248 236.5
[M-H]- 557.20598 243.0
[M+NH4]+ 576.24708 239.3
[M+K]+ 597.17642 233.5
[M+H-H2O]+ 541.21052 228.2
[M+HCOO]- 603.21146 245.6
[M+CH3COO]- 617.22711 253.5
[M+Na-2H]- 579.18793 227.1
[M]+ 558.21271 240.0
[M]- 558.21381 240.0
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.