CID 168010404

Mc-prhcys(o)r

Structural Information

Molecular Formula
C50H76N10O13S
SMILES
CCCS(=O)CC[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/C50H76N10O13S/c1-10-24-74(72)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(73-9)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+,74?/m0/s1
InChIKey
YCBFQQLWXYZRGR-FIMIXFQWSA-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-propylsulfinylethyl)-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

1056.5314 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5387 312.8
[M+Na]+ 1079.5206 313.2
[M-H]- 1055.5241 304.5
[M+NH4]+ 1074.5652 309.3
[M+K]+ 1095.4946 288.8
[M+H-H2O]+ 1039.5287 280.1
[M+HCOO]- 1101.5296 309.2
[M+CH3COO]- 1115.5453 311.1
[M+Na-2H]- 1077.5061 324.1
[M]+ 1056.5309 326.2
[M]- 1056.5319 326.2
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.