CID 168010301

Mc-prhcysr

Structural Information

Molecular Formula
C50H76N10O12S
SMILES
CCCSCC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C50H76N10O12S/c1-10-24-73-25-22-37-47(67)59-41(49(70)71)31(5)43(63)56-36(17-14-23-53-50(51)52)46(66)55-35(19-18-28(2)26-29(3)39(72-9)27-34-15-12-11-13-16-34)30(4)42(62)58-38(48(68)69)20-21-40(61)60(8)33(7)45(65)54-32(6)44(64)57-37/h11-13,15-16,18-19,26,29-32,35-39,41H,7,10,14,17,20-25,27H2,1-6,8-9H3,(H,54,65)(H,55,66)(H,56,63)(H,57,64)(H,58,62)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,28-26+/t29-,30-,31-,32+,35-,36-,37-,38+,39-,41+/m0/s1
InChIKey
JZGASCVJGPHUHK-OJAUVJIOSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-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-8-(2-propylsulfanylethyl)-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

1040.5365 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.5438 313.0
[M+Na]+ 1063.5257 314.2
[M-H]- 1039.5292 303.8
[M+NH4]+ 1058.5703 309.5
[M+K]+ 1079.4997 289.7
[M+H-H2O]+ 1023.5338 280.5
[M+HCOO]- 1085.5347 309.4
[M+CH3COO]- 1099.5504 311.4
[M+Na-2H]- 1061.5112 323.6
[M]+ 1040.5360 326.1
[M]- 1040.5370 326.1
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.