CID 146683854

Mc-lhar

Structural Information

Molecular Formula
C50H76N10O12
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)C)CC(C)C)C(=O)O)C)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C50H76N10O12/c1-27(2)24-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-14-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(72-10)26-34-16-12-11-13-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h11-13,16-17,19-20,25,27,29-32,35-39,41H,8,14-15,18,21-24,26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
InChIKey
HMGQXYULLUEIPT-AFQNMZSJSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[4-(diaminomethylideneamino)butyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(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

1008.5644 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5717 313.9
[M+Na]+ 1031.5536 312.8
[M-H]- 1007.5571 304.5
[M+NH4]+ 1026.5982 309.5
[M+K]+ 1047.5276 289.1
[M+H-H2O]+ 991.56166 279.8
[M+HCOO]- 1053.5626 309.4
[M+CH3COO]- 1067.5783 311.3
[M+Na-2H]- 1029.5391 324.3
[M]+ 1008.5639 323.6
[M]- 1008.5649 323.6
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.