CID 146683842

[d-asp3,dha7]mc-ee(ome)

Structural Information

Molecular Formula
C46H63N7O16
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CCC(=O)O)C(=O)O)CCC(=O)OC)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C46H63N7O16/c1-24(21-25(2)35(68-6)22-29-11-9-8-10-12-29)13-14-30-26(3)40(59)52-33(45(64)65)15-18-36(54)47-27(4)41(60)48-28(5)42(61)51-32(16-19-38(56)57)44(63)53-34(46(66)67)23-37(55)49-31(43(62)50-30)17-20-39(58)69-7/h8-14,21,25-26,28,30-35H,4,15-20,22-23H2,1-3,5-7H3,(H,47,54)(H,48,60)(H,49,55)(H,50,62)(H,51,61)(H,52,59)(H,53,63)(H,56,57)(H,64,65)(H,66,67)/b14-13+,24-21+/t25-,26-,28+,30-,31-,32-,33+,34+,35-/m0/s1
InChIKey
CKZSVUYCUATPFE-ZEHFFRFMSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-8-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-(3-methoxy-3-oxopropyl)-5,19-dimethyl-2-methylidene-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

969.4331 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.44038 288.7
[M+Na]+ 992.42232 286.8
[M-H]- 968.42582 279.1
[M+NH4]+ 987.46692 283.5
[M+K]+ 1008.3963 261.7
[M+H-H2O]+ 952.43036 255.1
[M+HCOO]- 1014.4313 284.2
[M+CH3COO]- 1028.4470 286.9
[M+Na-2H]- 990.40777 292.2
[M]+ 969.43255 291.4
[M]- 969.43365 291.4
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.