CID 168010324

Mc-e(ome)r

Structural Information

Molecular Formula
C49H72N10O14
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)CCC(=O)OC)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/C49H72N10O14/c1-26(24-27(2)37(72-8)25-32-14-11-10-12-15-32)17-18-33-28(3)41(62)57-36(47(68)69)19-21-38(60)59(7)31(6)44(65)53-30(5)43(64)56-35(20-22-39(61)73-9)46(67)58-40(48(70)71)29(4)42(63)55-34(45(66)54-33)16-13-23-52-49(50)51/h10-12,14-15,17-18,24,27-30,33-37,40H,6,13,16,19-23,25H2,1-5,7-9H3,(H,53,65)(H,54,66)(H,55,63)(H,56,64)(H,57,62)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,40+/m0/s1
InChIKey
MYXPYDJPQJCWNX-JVKMVRKTSA-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]-8-(3-methoxy-3-oxopropyl)-1,5,12,19-tetramethyl-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

1024.523 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.5303 311.3
[M+Na]+ 1047.5122 309.3
[M-H]- 1023.5157 302.0
[M+NH4]+ 1042.5568 306.5
[M+K]+ 1063.4862 286.0
[M+H-H2O]+ 1007.5203 277.4
[M+HCOO]- 1069.5212 306.5
[M+CH3COO]- 1083.5369 308.5
[M+Na-2H]- 1045.4977 321.3
[M]+ 1024.5225 318.4
[M]- 1024.5235 318.4
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.