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]+ 1000.410536 294.0
[M+Na]+ 1022.392478 285.1
[M-H]- 998.395984 287.5
[M+NH4]+ 1017.437083 287.9
[M+K]+ 1038.366418 268.7
[M+H-H2O]+ 982.400520 262.6
[M+HCOO]- 1044.401461 288.2
[M+CH3COO]- 1058.417111 290.5
[M+Na-2H]- 1020.377926 307.0
[M]+ 999.40271142 293.3
[M]- 999.40380858 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.