CID 146683665

Tutuilamide b

Structural Information

Molecular Formula
C50H67ClN8O12
SMILES
C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C/C(=C/Cl)/C)C)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C50H67ClN8O12/c1-10-34-44(64)54-35-20-21-39(62)59(48(35)68)37(24-31-14-12-11-13-15-31)49(69)58(9)36(23-32-16-18-33(60)19-17-32)45(65)56-41(27(4)5)50(70)71-30(8)42(47(67)53-34)57-46(66)40(26(2)3)55-43(63)29(7)52-38(61)22-28(6)25-51/h10-19,25-27,29-30,35-37,39-42,60,62H,20-24H2,1-9H3,(H,52,61)(H,53,67)(H,54,64)(H,55,63)(H,56,65)(H,57,66)/b28-25+,34-10-/t29-,30+,35-,36-,37-,39+,40-,41-,42-/m0/s1
InChIKey
PYLRNHULHGBIRT-AQSLWEGCSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(E)-4-chloro-3-methylbut-3-enoyl]amino]propanoyl]amino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.4567 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4640 302.5
[M+Na]+ 1029.4459 303.3
[M-H]- 1005.4494 297.4
[M+NH4]+ 1024.4905 300.9
[M+K]+ 1045.4199 282.2
[M+H-H2O]+ 989.45396 274.0
[M+HCOO]- 1051.4549 301.1
[M+CH3COO]- 1065.4706 303.3
[M+Na-2H]- 1027.4314 320.7
[M]+ 1006.4562 322.8
[M]- 1006.4572 322.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.