CID 168010379

Mc-harr

Structural Information

Molecular Formula
C50H77N13O12
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)CCCCN=C(N)N)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/C50H77N13O12/c1-27(25-28(2)38(75-8)26-33-15-10-9-11-16-33)19-20-34-29(3)41(65)61-37(47(71)72)21-22-39(64)63(7)32(6)44(68)57-31(5)43(67)60-35(17-12-13-23-55-49(51)52)46(70)62-40(48(73)74)30(4)42(66)59-36(45(69)58-34)18-14-24-56-50(53)54/h9-11,15-16,19-20,25,28-31,34-38,40H,6,12-14,17-18,21-24,26H2,1-5,7-8H3,(H,57,68)(H,58,69)(H,59,66)(H,60,67)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,51,52,55)(H4,53,54,56)/b20-19+,27-25+/t28-,29-,30-,31+,34-,35-,36-,37+,38-,40+/m0/s1
InChIKey
VNBHESSKTBEXNT-TTXFPCFKSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[4-(diaminomethylideneamino)butyl]-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-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

1051.5814 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.5887 318.7
[M+Na]+ 1074.5706 315.6
[M-H]- 1050.5741 309.0
[M+NH4]+ 1069.6152 313.8
[M+K]+ 1090.5446 296.8
[M+H-H2O]+ 1034.5787 284.1
[M+HCOO]- 1096.5796 313.3
[M+CH3COO]- 1110.5953 315.0
[M+Na-2H]- 1072.5561 334.5
[M]+ 1051.5809 327.8
[M]- 1051.5819 327.8
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.