CID 155802165

[d-leu1,adda(oh)5]mc-lr

Structural Information

Molecular Formula
C52H80N10O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/CO
InChI
InChI=1S/C52H80N10O13/c1-28(2)23-39-48(69)60-40(24-29(3)4)49(70)61-43(51(73)74)32(7)45(66)57-37(17-14-22-55-52(53)54)47(68)56-36(19-18-35(27-63)25-30(5)41(75-10)26-34-15-12-11-13-16-34)31(6)44(65)58-38(50(71)72)20-21-42(64)62(9)33(8)46(67)59-39/h11-13,15-16,18-19,25,28-32,36-41,43,63H,8,14,17,20-24,26-27H2,1-7,9-10H3,(H,56,68)(H,57,66)(H,58,65)(H,59,67)(H,60,69)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b19-18+,35-25-/t30-,31-,32-,36-,37-,38+,39+,40-,41-,43+/m0/s1
InChIKey
KUJGVALYAACNLY-DWMFVRHXSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3Z,5S,6S)-3-(hydroxymethyl)-6-methoxy-5-methyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-2-methylidene-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.5906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.5979 318.8
[M+Na]+ 1075.5798 317.0
[M-H]- 1051.5833 310.2
[M+NH4]+ 1070.6244 314.3
[M+K]+ 1091.5538 293.7
[M+H-H2O]+ 1035.5879 284.4
[M+HCOO]- 1097.5888 314.1
[M+CH3COO]- 1111.6045 315.9
[M+Na-2H]- 1073.5653 330.3
[M]+ 1052.5901 328.4
[M]- 1052.5911 328.4
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.