CID 9963519

Nsc-107041

Structural Information

Molecular Formula
C59H103N3O18
SMILES
CC1/C=C/C=C/C(C(C(CC(CC(CC2CC(C(C(O2)(CC(CCCC(C(C(C(C(C(/C=C/C(C(C(=O)OC1C(C)CC(C)CCC/C=C/CCCN(C)C(=N)N)C)O)C)O)C)O)C)O)O)O)O)O)OC(=O)CC(=O)O)O)O)C)O
InChI
InChI=1S/C59H103N3O18/c1-34(19-14-12-10-11-13-17-26-62(9)58(60)61)27-37(4)55-36(3)20-15-16-22-46(65)38(5)49(68)29-43(64)28-44(78-52(72)32-51(70)71)30-45-31-50(69)56(75)59(77,80-45)33-42(63)21-18-23-47(66)39(6)54(74)41(8)53(73)35(2)24-25-48(67)40(7)57(76)79-55/h10-11,15-16,20,22,24-25,34-50,53-56,63-69,73-75,77H,12-14,17-19,21,23,26-33H2,1-9H3,(H3,60,61)(H,70,71)/b11-10+,20-15+,22-16+,25-24+
InChIKey
RSODTZFJSFMTPQ-NBURPXERSA-N
Compound name
3-[[(10E,12E,20E)-15-[(E)-12-[carbamimidoyl(methyl)amino]-4-methyldodec-8-en-2-yl]-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,14,18,22,24,26-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,20-trien-3-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

703
Patents

1141.7236 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1142.7309 322.7
[M+Na]+ 1164.7128 323.6
[M-H]- 1140.7163 323.3
[M+NH4]+ 1159.7574 322.3
[M+K]+ 1180.6868 308.6
[M+H-H2O]+ 1124.7209 294.2
[M+HCOO]- 1186.7218 322.1
[M+CH3COO]- 1200.7375 323.9
[M+Na-2H]- 1162.6983 355.6
[M]+ 1141.7231 334.0
[M]- 1141.7241 334.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.