CID 146684763

[d-leu1,dha7]mc-lr

Structural Information

Molecular Formula
C51H78N10O12
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)NC(=O)CC[C@@H](NC1=O)C(=O)O)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)/C
InChI
InChI=1S/C51H78N10O12/c1-27(2)23-38-47(67)60-39(24-28(3)4)48(68)61-42(50(71)72)32(8)44(64)57-36(17-14-22-54-51(52)53)46(66)56-35(19-18-29(5)25-30(6)40(73-10)26-34-15-12-11-13-16-34)31(7)43(63)58-37(49(69)70)20-21-41(62)55-33(9)45(65)59-38/h11-13,15-16,18-19,25,27-28,30-32,35-40,42H,9,14,17,20-24,26H2,1-8,10H3,(H,55,62)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,67)(H,61,68)(H,69,70)(H,71,72)(H4,52,53,54)/b19-18+,29-25+/t30-,31-,32-,35-,36-,37+,38+,39-,40-,42+/m0/s1
InChIKey
KOIJCFISWXUGAO-NEFNCPLOSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-12,19-dimethyl-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

1022.5801 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.5874 314.3
[M+Na]+ 1045.5693 312.6
[M-H]- 1021.5728 305.3
[M+NH4]+ 1040.6139 309.8
[M+K]+ 1061.5433 289.7
[M+H-H2O]+ 1005.5774 279.4
[M+HCOO]- 1067.5783 309.6
[M+CH3COO]- 1081.5940 311.6
[M+Na-2H]- 1043.5548 325.3
[M]+ 1022.5796 324.8
[M]- 1022.5806 324.8
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.