CID 164511518

Dolastatin 13

Structural Information

Molecular Formula
C46H63N7O12
SMILES
C/C=C/1\C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(C(C)C)NC(=O)C(CO)OC)C)C(C)C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C46H63N7O12/c1-9-30-39(56)48-31-20-21-35(55)53(44(31)61)33(23-29-18-14-11-15-19-29)45(62)52(7)32(22-28-16-12-10-13-17-28)40(57)50-37(26(4)5)46(63)65-27(6)38(43(60)47-30)51-42(59)36(25(2)3)49-41(58)34(24-54)64-8/h9-19,25-27,31-38,54-55H,20-24H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)/b30-9+
InChIKey
BIMGQOUOXLLEMX-OOEWDAAOSA-N
Compound name
N-[(15E)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[(3-hydroxy-2-methoxypropanoyl)amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

905.4535 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.46078 300.3
[M+Na]+ 928.44272 301.4
[M-H]- 904.44622 292.9
[M+NH4]+ 923.48732 297.9
[M+K]+ 944.41666 279.9
[M+H-H2O]+ 888.45076 271.8
[M+HCOO]- 950.45170 298.3
[M+CH3COO]- 964.46735 300.7
[M+Na-2H]- 926.42817 312.8
[M]+ 905.45295 316.3
[M]- 905.45405 316.3
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.