CID 101643573

[d-meo-glu6]mc-lr

Structural Information

Molecular Formula
C50H76N10O12
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)OC)C)C)CC(C)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/C50H76N10O12/c1-27(2)24-38-47(67)59-41(48(68)69)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)25-29(4)39(71-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(49(70)72-11)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,25,27,29-32,35-39,41H,8,15,18,21-24,26H2,1-7,9-11H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H4,51,52,53)/b20-19+,28-25+/t29-,30-,31-,32+,35-,36-,37+,38-,39-,41+/m0/s1
InChIKey
PONFOSATPJORFV-AFQNMZSJSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-22-methoxycarbonyl-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1008.5644 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5717 315.3
[M+Na]+ 1031.5536 314.4
[M-H]- 1007.5571 306.0
[M+NH4]+ 1026.5982 310.9
[M+K]+ 1047.5276 290.0
[M+H-H2O]+ 991.56166 281.2
[M+HCOO]- 1053.5626 310.8
[M+CH3COO]- 1067.5783 312.7
[M+Na-2H]- 1029.5391 325.5
[M]+ 1008.5639 325.4
[M]- 1008.5649 325.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.