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 294.0
[M+Na]+ 1022.3925 285.1
[M-H]- 998.39598 287.5
[M+NH4]+ 1017.4371 287.9
[M+K]+ 1038.3664 268.7
[M+H-H2O]+ 982.40052 262.6
[M+HCOO]- 1044.4015 288.2
[M+CH3COO]- 1058.4171 290.5
[M+Na-2H]- 1020.3779 307.0
[M]+ 999.40271 293.3
[M]- 999.40381 293.3
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.