CID 146684964

Mc-le

Structural Information

Molecular Formula
C48H69N7O14
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)CCC(=O)O)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C48H69N7O14/c1-25(2)22-36-46(64)54-40(48(67)68)29(6)42(60)51-34(19-21-39(57)58)45(63)50-33(17-16-26(3)23-27(4)37(69-10)24-32-14-12-11-13-15-32)28(5)41(59)52-35(47(65)66)18-20-38(56)55(9)31(8)44(62)49-30(7)43(61)53-36/h11-17,23,25,27-30,33-37,40H,8,18-22,24H2,1-7,9-10H3,(H,49,62)(H,50,63)(H,51,60)(H,52,59)(H,53,61)(H,54,64)(H,57,58)(H,65,66)(H,67,68)/b17-16+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,40+/m0/s1
InChIKey
OYGLUIQXUNEURB-BRMCJMJMSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-(2-carboxyethyl)-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

967.49023 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 968.49751 297.0
[M+Na]+ 990.47945 296.8
[M-H]- 966.48295 288.1
[M+NH4]+ 985.52405 292.6
[M+K]+ 1006.4534 269.6
[M+H-H2O]+ 950.48749 264.1
[M+HCOO]- 1012.4884 293.1
[M+CH3COO]- 1026.5041 295.6
[M+Na-2H]- 988.46490 301.9
[M]+ 967.48968 303.2
[M]- 967.49078 303.2
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.