CID 168010339

Cyanothecamide a

Structural Information

Molecular Formula
C38H57N9O10S
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=NC(CS2)C(=O)N[C@H](C(=O)N1)C(C)C)CCC(=O)N)CC(=O)O)CCCCN)CC3=CC=C(C=C3)O
InChI
InChI=1S/C38H57N9O10S/c1-19(2)15-25-33(53)43-26(16-21-8-10-22(48)11-9-21)34(54)41-23(7-5-6-14-39)32(52)44-27(17-30(50)51)35(55)42-24(12-13-29(40)49)38-46-28(18-58-38)36(56)47-31(20(3)4)37(57)45-25/h8-11,19-20,23-28,31,48H,5-7,12-18,39H2,1-4H3,(H2,40,49)(H,41,54)(H,42,55)(H,43,53)(H,44,52)(H,45,57)(H,47,56)(H,50,51)/t23-,24-,25-,26-,27-,28?,31-/m0/s1
InChIKey
PJANMIXYOJKMLO-RXDNWWJFSA-N
Compound name
2-[(4S,7S,10S,13S,16S,19S)-13-(4-aminobutyl)-19-(3-amino-3-oxopropyl)-10-[(4-hydroxyphenyl)methyl]-7-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-4-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricos-20(23)-en-16-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.3949 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.40218 277.4
[M+Na]+ 854.38412 280.4
[M-H]- 830.38762 265.6
[M+NH4]+ 849.42872 274.3
[M+K]+ 870.35806 262.4
[M+H-H2O]+ 814.39216 247.9
[M+HCOO]- 876.39310 275.0
[M+CH3COO]- 890.40875 277.8
[M+Na-2H]- 852.36957 278.6
[M]+ 831.39435 288.9
[M]- 831.39545 288.9
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.