CID 155802322

[d-leu1,dmadda5]mc-lr (isomer 1)

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)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[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C51H78N10O12/c1-28(2)25-39-47(67)59-40(26-29(3)4)48(68)60-42(50(71)72)32(7)44(64)56-37(17-14-24-54-51(52)53)46(66)55-36(21-19-30(5)18-20-35(73-10)27-34-15-12-11-13-16-34)31(6)43(63)57-38(49(69)70)22-23-41(62)61(9)33(8)45(65)58-39/h11-13,15-16,18-19,21,28-29,31-32,35-40,42H,8,14,17,20,22-27H2,1-7,9-10H3,(H,55,66)(H,56,64)(H,57,63)(H,58,65)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H4,52,53,54)/b21-19+,30-18+/t31-,32-,35+,36-,37-,38+,39+,40-,42+/m0/s1
InChIKey
SCAWNGGFANAHEA-YFVOVKPZSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,6R)-6-methoxy-3-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

1022.5801 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.5874 316.5
[M+Na]+ 1045.5693 315.4
[M-H]- 1021.5728 307.1
[M+NH4]+ 1040.6139 312.0
[M+K]+ 1061.5433 291.6
[M+H-H2O]+ 1005.5774 282.3
[M+HCOO]- 1067.5783 311.9
[M+CH3COO]- 1081.5940 313.8
[M+Na-2H]- 1043.5548 327.0
[M]+ 1022.5796 326.2
[M]- 1022.5806 326.2
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.