CID 9852693

Dolastatin 3

Structural Information

Molecular Formula
C29H40N8O6S2
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C2=NC(=CS2)C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)C(C)C)CCC(=O)N
InChI
InChI=1S/C29H40N8O6S2/c1-14(2)10-17-25(40)33-16(7-8-21(30)38)28-35-18(13-45-28)24(39)31-11-22-32-19(12-44-22)26(41)36-23(15(3)4)29(43)37-9-5-6-20(37)27(42)34-17/h12-17,20,23H,5-11H2,1-4H3,(H2,30,38)(H,31,39)(H,33,40)(H,34,42)(H,36,41)/t16-,17-,20-,23-/m0/s1
InChIKey
ATCVYMAKQRUVDS-OSAZLGQLSA-N
Compound name
3-[(11S,17S,20S,23S)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

130
Patents

660.2512 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.25848 241.6
[M+Na]+ 683.24042 249.6
[M-H]- 659.24392 232.4
[M+NH4]+ 678.28502 241.4
[M+K]+ 699.21436 237.4
[M+H-H2O]+ 643.24846 243.3
[M+HCOO]- 705.24940 242.8
[M+CH3COO]- 719.26505 246.2
[M+Na-2H]- 681.22587 231.7
[M]+ 660.25065 257.7
[M]- 660.25175 257.7
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