CID 146684967

Mc-fv

Structural Information

Molecular Formula
C51H69N7O12
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)CC2=CC=CC=C2)C(=O)O)C)C(C)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H69N7O12/c1-28(2)42-49(65)53-37(22-21-29(3)25-30(4)40(70-10)27-36-19-15-12-16-20-36)31(5)44(60)54-38(50(66)67)23-24-41(59)58(9)34(8)47(63)52-33(7)46(62)55-39(26-35-17-13-11-14-18-35)48(64)57-43(51(68)69)32(6)45(61)56-42/h11-22,25,28,30-33,37-40,42-43H,8,23-24,26-27H2,1-7,9-10H3,(H,52,63)(H,53,65)(H,54,60)(H,55,62)(H,56,61)(H,57,64)(H,66,67)(H,68,69)/b22-21+,29-25+/t30-,31-,32-,33+,37-,38+,39-,40-,42-,43+/m0/s1
InChIKey
WUWYXSBHLMCHEO-LKCZJABDSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-15-propan-2-yl-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

971.5004 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.50768 298.0
[M+Na]+ 994.48962 300.5
[M-H]- 970.49312 289.5
[M+NH4]+ 989.53422 294.7
[M+K]+ 1010.4636 271.9
[M+H-H2O]+ 954.49766 264.0
[M+HCOO]- 1016.4986 295.1
[M+CH3COO]- 1030.5143 297.5
[M+Na-2H]- 992.47507 302.9
[M]+ 971.49985 309.7
[M]- 971.50095 309.7
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.