CID 146684785

Mc-m(o2)r

Structural Information

Molecular Formula
C48H72N10O14S
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)CCS(=O)(=O)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/C48H72N10O14S/c1-26(24-27(2)37(72-8)25-32-14-11-10-12-15-32)17-18-33-28(3)40(60)56-36(46(66)67)19-20-38(59)58(7)31(6)43(63)52-30(5)42(62)55-35(21-23-73(9,70)71)45(65)57-39(47(68)69)29(4)41(61)54-34(44(64)53-33)16-13-22-51-48(49)50/h10-12,14-15,17-18,24,27-30,33-37,39H,6,13,16,19-23,25H2,1-5,7-9H3,(H,52,63)(H,53,64)(H,54,61)(H,55,62)(H,56,60)(H,57,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
InChIKey
NHPKXVVXNWNWBU-MCUDKQGFSA-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]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylsulfonylethyl)-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

1044.495 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1045.5023 303.9
[M+Na]+ 1067.4842 304.7
[M-H]- 1043.4877 295.6
[M+NH4]+ 1062.5288 300.4
[M+K]+ 1083.4582 279.9
[M+H-H2O]+ 1027.4923 271.6
[M+HCOO]- 1089.4932 300.5
[M+CH3COO]- 1103.5089 302.6
[M+Na-2H]- 1065.4697 314.3
[M]+ 1044.4945 314.7
[M]- 1044.4955 314.7
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.