CID 168010392

Cyanothecamide b

Structural Information

Molecular Formula
C38H55N9O10S
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/C38H55N9O10S/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/h8-11,18-20,23-27,31,48H,5-7,12-17,39H2,1-4H3,(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-,31-/m0/s1
InChIKey
XFDAIKVOVRZGQW-GKDLNYNLSA-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]tricosa-1(22),20(23)-dien-16-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

829.3793 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.38658 277.1
[M+Na]+ 852.36852 280.6
[M-H]- 828.37202 265.7
[M+NH4]+ 847.41312 274.3
[M+K]+ 868.34246 262.2
[M+H-H2O]+ 812.37656 247.6
[M+HCOO]- 874.37750 275.0
[M+CH3COO]- 888.39315 277.8
[M+Na-2H]- 850.35397 278.1
[M]+ 829.37875 290.1
[M]- 829.37985 290.1
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.