CID 146684695

Mc-lm

Structural Information

Molecular Formula
C48H71N7O12S
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)CCSC)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C48H71N7O12S/c1-26(2)23-37-46(62)54-40(48(65)66)30(6)42(58)51-35(21-22-68-11)45(61)50-34(18-17-27(3)24-28(4)38(67-10)25-33-15-13-12-14-16-33)29(5)41(57)52-36(47(63)64)19-20-39(56)55(9)32(8)44(60)49-31(7)43(59)53-37/h12-18,24,26,28-31,34-38,40H,8,19-23,25H2,1-7,9-11H3,(H,49,60)(H,50,61)(H,51,58)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b18-17+,27-24+/t28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
InChIKey
KZWVAQXKWCQPOF-XREXUNHVSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-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)-15-(2-methylsulfanylethyl)-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

969.48816 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.49544 294.1
[M+Na]+ 992.47738 297.1
[M-H]- 968.48088 285.3
[M+NH4]+ 987.52198 291.0
[M+K]+ 1008.4513 268.3
[M+H-H2O]+ 952.48542 262.7
[M+HCOO]- 1014.4864 291.5
[M+CH3COO]- 1028.5020 294.0
[M+Na-2H]- 990.46283 299.7
[M]+ 969.48761 305.9
[M]- 969.48871 305.9
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.