CID 91819949

(z)-5-[3-[5-[3-[[(e)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-8-[3-[[(z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-11,14-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid

Structural Information

Molecular Formula
C41H61N9O20
SMILES
C/C(=C/C(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CO)CO)CCCN(C(=O)/C=C(/C)\CC(=O)O)O)CCCN(C(=O)/C=C(\C)/CC(=O)O)O)O)/CC(=O)O
InChI
InChI=1S/C41H61N9O20/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62)/b22-13-,23-14+,24-15-
InChIKey
DKSPATNIHZSGOP-YZSKCGIOSA-N
Compound name
(Z)-5-[3-[5-[3-[[(E)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-8-[3-[[(Z)-4-carboxy-3-methylbut-2-enoyl]-hydroxyamino]propyl]-11,14-bis(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl-hydroxyamino]-3-methyl-5-oxopent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

999.40326 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.4105 291.4
[M+Na]+ 1022.3925 298.1
[M+NH4]+ 1017.4371 298.1
[M+K]+ 1038.3664 293.6
[M-H]- 998.39598 292.4
[M+Na-2H]- 1020.3779 314.7
[M]+ 999.40271 296.9
[M]- 999.40381 296.9
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.